4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide

C14H22N4O4S — CID 95981827

IUPAC4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@H]2CCC[C@@H]2N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N4O4S/c1-15-23(21,22)10-7-8-12(14(9-10)18(19)20)16-11-5-4-6-13(11)17(2)3/h7-9,11,13,15-16H,4-6H2,1-3H3/t11-,13-/m0/s1
InChIKeyZCOVCHQHEVJHFM-AAEUAGOBSA-N
MW342.42 g/mol
LogP1.40
Rot. Bonds6

About 4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide

4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 95981827) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID95981827
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N[C@H]2CCC[C@@H]2N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N4O4S/c1-15-23(21,22)10-7-8-12(14(9-10)18(19)20)16-11-5-4-6-13(11)17(2)3/h7-9,11,13,15-16H,4-6H2,1-3H3/t11-,13-/m0/s1
InChIKeyZCOVCHQHEVJHFM-AAEUAGOBSA-N
XLogP1.40
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.40
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-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 86801776
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796
2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496144
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
N-cyclopentyl-2-[4-(methylsulfamoyl)-2-nitroanilino]acetamide
CID 9209200
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
CID 103703976
4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 66181841
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133344081
N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide
CID 133292246

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide (CID 95981827) is 4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N[C@H]2CCC[C@@H]2N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ZCOVCHQHEVJHFM-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-15-23(21,22)10-7-8-12(14(9-10)18(19)20)16-11-5-4-6-13(11)17(2)3/h7-9,11,13,15-16H,4-6H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 342.42 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 95981827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).