ML329

CAT: 0926-UAA99250-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-UAA99250-03Size:100 mg

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CAS Number

19992-50-8

MDL Number

MFCD30579194

Smiles

C1=CC=C2C (=C1) C (=O) C=C (C2=O) NC3=CC=C (C=C3) S (=O) (=O) N

Molecular Formula

C16H12N2O4S

Molecular Weight

328.34 g/mol

Controlled

Chemical Information

4-[(1,4-Dioxo-2-naphthalenyl)amino]benzenesulfonamide

4-[(1,4-dioxo-2-naphthalenyl)amino]benzenesulfonamide is a member of 1,4-naphthoquinones.

CAS Number	19992-50-8
PubChem CID	12387471
IUPAC Name	4-[(1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide
Molecular Formula	C16H12N2O4S
Molecular Weight	328.3
XLogP	1.4
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	627

SMILES

C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)S(=O)(=O)N

InChI

InChI=1S/C16H12N2O4S/c17-23(21,22)11-7-5-10(6-8-11)18-14-9-15(19)12-3-1-2-4-13(12)16(14)20/h1-9,18H,(H2,17,21,22)

InChIKey

CSYFFQVEQXEIAB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 19992-50-8

CID: 12387471

Formula: C16H12N2O4S

MW: 328.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	328.3
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	328.05177804
Monoisotopic Mass	328.05177804
Topological Polar Surface Area	115 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	627
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