Benzylhydrochlorothiazide

CAT: 0926-FB18383-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-FB18383-01Size:25 mg

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CAS Number

1824-50-6

Synonyms

6-Chloro-3,4-dihydro-3- (phenylmethyl) -2H-1,2,4-benzothiadiazine-7-sulfonamide; Benclortriazide; Benzclortriazide

MDL Number

MFCD00242858

Smiles

C1=CC=C (C=C1) CC2NC3=CC (=C (C=C3S (=O) (=O) N2) S (=O) (=O) N) Cl

Molecular Formula

C14H14ClN3O4S2

Molecular Weight

387.86 g/mol

Controlled

Chemical Information

Benzylhydrochlorothiazide

Benzylhydrochlorothiazide is a member of benzenes, a sulfonamide, an organochlorine compound, a benzothiadiazine and a secondary amino compound.

CAS Number	1824-50-6
PubChem CID	2348
IUPAC Name	3-benzyl-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Molecular Formula	C14H14ClN3O4S2
Molecular Weight	387.9
XLogP	0.9
Topological Polar Surface Area	135
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	24
Formal Charge	0
Complexity	652

SMILES

C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl

InChI

InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)

InChIKey

BWSSMIJUDVUASQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1824-50-6

CID: 2348

Formula: C14H14ClN3O4S2

MW: 387.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	387.9
XLogP3	0.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	387.0114260
Monoisotopic Mass	387.0114260
Topological Polar Surface Area	135 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	652
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-W587755	Benzylhydrochlorothiazide
HY-132674S-01	Benzylhydrochlorothiazide-d5