3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide

C17H14N4O4S2 — CID 9060789

IUPAC3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N/N=C\c1cccs1
InChIInChI=1S/C17H14N4O4S2/c22-21(23)17-11-15(27(24,25)20-13-5-2-1-3-6-13)8-9-16(17)19-18-12-14-7-4-10-26-14/h1-12,19-20H/b18-12-
InChIKeyBDXNUIKJYBRUOT-PDGQHHTCSA-N
MW402.46 g/mol
LogP3.90
Rot. Bonds7

About 3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide

3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide (PubChem CID 9060789) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide
PubChem CID9060789
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N/N=C\c1cccs1
InChIInChI=1S/C17H14N4O4S2/c22-21(23)17-11-15(27(24,25)20-13-5-2-1-3-6-13)8-9-16(17)19-18-12-14-7-4-10-26-14/h1-12,19-20H/b18-12-
InChIKeyBDXNUIKJYBRUOT-PDGQHHTCSA-N
XLogP3.90
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_B(4)', 'substructure': 'N/A'}, {'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

4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethylideneamino)aniline
CID 5098433
4-(2-benzylidenehydrazinyl)-N-(3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 5237290
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
CID 135615333
N-(2-chlorophenyl)-5-nitro-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 6088824
N-(3-chlorophenyl)-4-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135947861
N-(3-chlorophenyl)-4-[(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 75460493
N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684654
N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5201000
N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6092911
4-[2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4016234
N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6283455

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide (CID 9060789) is 3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N/N=C\c1cccs1.
What is the InChIKey of 3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide?
The InChIKey is BDXNUIKJYBRUOT-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c22-21(23)17-11-15(27(24,25)20-13-5-2-1-3-6-13)8-9-16(17)19-18-12-14-7-4-10-26-14/h1-12,19-20H/b18-12-.
What are the key properties of 3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide?
3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide has a molecular weight of 402.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-phenyl-4-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 9060789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).