3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide

C16H18N4O4S2 — CID 30766179

IUPAC3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H18N4O4S2/c1-2-8-19-15-7-6-13(25(18,21)22)10-16(15)20-26(23,24)14-5-3-4-12(9-14)11-17/h3-7,9-10,19-20H,2,8H2,1H3,(H2,18,21,22)
InChIKeyQNTVGKIMMGAWQD-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.83
Rot. Bonds7

About 3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide

3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide (PubChem CID 30766179) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide
PubChem CID30766179
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC Name3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H18N4O4S2/c1-2-8-19-15-7-6-13(25(18,21)22)10-16(15)20-26(23,24)14-5-3-4-12(9-14)11-17/h3-7,9-10,19-20H,2,8H2,1H3,(H2,18,21,22)
InChIKeyQNTVGKIMMGAWQD-UHFFFAOYSA-N
XLogP1.83
TPSA142.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
CID 47784526
N-(4-bromo-2-ethylphenyl)-3-cyanobenzenesulfonamide
CID 80970330
3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide
CID 4835973
4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
CID 55487998
N-(2-bromo-5-methylphenyl)-3-cyanobenzenesulfonamide
CID 82705509
3-cyano-N-(3-hydroxy-2-methylphenyl)benzenesulfonamide
CID 64794037
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
N-(2-amino-4-hydroxyphenyl)-3-cyanobenzenesulfonamide
CID 107697986
2-chloro-N-[4-chloro-2-[(3-cyanophenyl)sulfonylamino]phenyl]acetamide
CID 45273664
3-fluoro-4-(propylamino)benzenesulfonamide
CID 60713095
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7510319

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide?
The IUPAC name of 3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide (CID 30766179) is 3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide.
What is the SMILES notation for 3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide?
The canonical SMILES for 3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide is CCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide?
The InChIKey is QNTVGKIMMGAWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-2-8-19-15-7-6-13(25(18,21)22)10-16(15)20-26(23,24)14-5-3-4-12(9-14)11-17/h3-7,9-10,19-20H,2,8H2,1H3,(H2,18,21,22).
What are the key properties of 3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide?
3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide has a molecular weight of 394.48 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide is sourced from PubChem (CID 30766179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).