N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide

C13H15N3O4S2 — CID 9109316

IUPACN-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@@H](C)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4S2/c1-9(13-4-3-7-21-13)15-11-6-5-10(22(19,20)14-2)8-12(11)16(17)18/h3-9,14-15H,1-2H3/t9-/m0/s1
InChIKeyMSYXRJHPRXGVTA-VIFPVBQESA-N
MW341.41 g/mol
LogP2.74
Rot. Bonds6

About N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide

N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide (PubChem CID 9109316) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
PubChem CID9109316
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC NameN-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@@H](C)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4S2/c1-9(13-4-3-7-21-13)15-11-6-5-10(22(19,20)14-2)8-12(11)16(17)18/h3-9,14-15H,1-2H3/t9-/m0/s1
InChIKeyMSYXRJHPRXGVTA-VIFPVBQESA-N
XLogP2.74
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.74
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
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133333201
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969
3-bromo-4-(1-thiophen-2-ylethylamino)benzenesulfonamide
CID 43745716
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833
N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide
CID 133299763
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide (CID 9109316) is N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(N[C@@H](C)c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide?
The InChIKey is MSYXRJHPRXGVTA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N3O4S2/c1-9(13-4-3-7-21-13)15-11-6-5-10(22(19,20)14-2)8-12(11)16(17)18/h3-9,14-15H,1-2H3/t9-/m0/s1.
What are the key properties of N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide?
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide has a molecular weight of 341.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide is sourced from PubChem (CID 9109316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).