hCAII-IN-9

CAT: 0607-BA7214-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-BA7214-50Size:50 mg

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CAS Number

2878477-18-8

Molecular Formula

C15H16ClN3O5S2

Molecular Weight

417.89

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

hCAII-IN-9

CAS Number	2878477-18-8
PubChem CID	166642393
IUPAC Name	N-(5-chloro-2,4-disulfamoylphenyl)-3,5-dimethylbenzamide
Molecular Formula	C15H16ClN3O5S2
Molecular Weight	417.9
XLogP	1.8
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	721

SMILES

CC1=CC(=CC(=C1)C(=O)NC2=CC(=C(C=C2S(=O)(=O)N)S(=O)(=O)N)Cl)C

InChI

InChI=1S/C15H16ClN3O5S2/c1-8-3-9(2)5-10(4-8)15(20)19-12-6-11(16)13(25(17,21)22)7-14(12)26(18,23)24/h3-7H,1-2H3,(H,19,20)(H2,17,21,22)(H2,18,23,24)

InChIKey

UPGBBLHZTSGOHJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2878477-18-8

CID: 166642393

Formula: C15H16ClN3O5S2

MW: 417.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	417.9
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	417.0219907
Monoisotopic Mass	417.0219907
Topological Polar Surface Area	166 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	721
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes