3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide

C17H15N3O4S2 — CID 9025944

IUPAC3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@@H](c2ccccc2)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O4S2/c18-26(23,24)13-8-9-14(15(11-13)20(21)22)19-17(16-7-4-10-25-16)12-5-2-1-3-6-12/h1-11,17,19H,(H2,18,23,24)/t17-/m0/s1
InChIKeyNNTOZLFIRJNCGI-KRWDZBQOSA-N
MW389.46 g/mol
LogP3.51
Rot. Bonds6

About 3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide

3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide (PubChem CID 9025944) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide
PubChem CID9025944
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N[C@@H](c2ccccc2)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O4S2/c18-26(23,24)13-8-9-14(15(11-13)20(21)22)19-17(16-7-4-10-25-16)12-5-2-1-3-6-12/h1-11,17,19H,(H2,18,23,24)/t17-/m0/s1
InChIKeyNNTOZLFIRJNCGI-KRWDZBQOSA-N
XLogP3.51
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 55393809
5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 9025974
4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide
CID 9026086
N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide
CID 133299763
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 18285810
3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide
CID 7760751
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 25372695
3-nitro-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 108777065
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 133336501

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide (CID 9025944) is 3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N[C@@H](c2ccccc2)c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide?
The InChIKey is NNTOZLFIRJNCGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c18-26(23,24)13-8-9-14(15(11-13)20(21)22)19-17(16-7-4-10-25-16)12-5-2-1-3-6-12/h1-11,17,19H,(H2,18,23,24)/t17-/m0/s1.
What are the key properties of 3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide?
3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide has a molecular weight of 389.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 9025944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).