4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide

C16H15N3O4S — CID 92522954

IUPAC4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide
SMILESCC(/C=C\c1ccccc1)=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O4S/c1-13(7-8-14-5-3-2-4-6-14)17-18-24(22,23)16-11-9-15(10-12-16)19(20)21/h2-12,18H,1H3/b8-7-,17-13-
InChIKeyQJPWWLHVQGVEDY-YTALYMLMSA-N
MW345.38 g/mol
LogP2.96
Rot. Bonds6

About 4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide

4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide (PubChem CID 92522954) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide
PubChem CID92522954
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide
SMILESCC(/C=C\c1ccccc1)=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O4S/c1-13(7-8-14-5-3-2-4-6-14)17-18-24(22,23)16-11-9-15(10-12-16)19(20)21/h2-12,18H,1H3/b8-7-,17-13-
InChIKeyQJPWWLHVQGVEDY-YTALYMLMSA-N
XLogP2.96
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
CID 6340131
N-[(E)-[(4-hydroxyphenyl)-phenylmethylidene]amino]-4-nitrobenzenesulfonamide
CID 155512762
N,N-dimethyl-4-[3-[(4-nitrophenyl)hydrazinylidene]but-1-enyl]aniline
CID 3300042
4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide
CID 139051166
N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide
CID 5235571
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 11742969
(E)-N-(4-bromophenyl)sulfonyl-3-(4-nitrophenyl)prop-2-enamide
CID 56668371
4-nitro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
CID 5385147
(E)-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazine
CID 92531836
(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazine
CID 92531835

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide (CID 92522954) is 4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide is CC(/C=C\c1ccccc1)=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide?
The InChIKey is QJPWWLHVQGVEDY-YTALYMLMSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-13(7-8-14-5-3-2-4-6-14)17-18-24(22,23)16-11-9-15(10-12-16)19(20)21/h2-12,18H,1H3/b8-7-,17-13-.
What are the key properties of 4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide?
4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide has a molecular weight of 345.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 92522954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).