3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

C19H30N4O4S — CID 141171465

IUPAC3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(NC2CCN(C3CCCC3)C2)c1
InChIInChI=1S/C19H30N4O4S/c1-14(2)12-20-28(26,27)17-7-8-19(23(24)25)18(11-17)21-15-9-10-22(13-15)16-5-3-4-6-16/h7-8,11,14-16,20-21H,3-6,9-10,12-13H2,1-2H3
InChIKeyVQFQLBUUBNXFQG-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.96
Rot. Bonds8

About 3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 141171465) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
PubChem CID141171465
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(NC2CCN(C3CCCC3)C2)c1
InChIInChI=1S/C19H30N4O4S/c1-14(2)12-20-28(26,27)17-7-8-19(23(24)25)18(11-17)21-15-9-10-22(13-15)16-5-3-4-6-16/h7-8,11,14-16,20-21H,3-6,9-10,12-13H2,1-2H3
InChIKeyVQFQLBUUBNXFQG-UHFFFAOYSA-N
XLogP2.96
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.96
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

1-cyclopentyl-N-(3-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133320329
N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845990
3-[(1-cyclopropylpyrrolidin-3-yl)amino]-N,4-dimethylbenzenesulfonamide
CID 62981480
N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82845956
1-cyclopentyl-N-(2-methylsulfonylphenyl)pyrrolidin-3-amine
CID 71871132
2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate
CID 71116561
[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol
CID 133438835
N-[2-(dimethylamino)propyl]-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82847704
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-5-nitrobenzonitrile
CID 47807763
[4-[(1-cyclopentylpyrrolidin-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301891
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111918525
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (CID 141171465) is 3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is CC(C)CNS(=O)(=O)c1ccc([N+](=O)[O-])c(NC2CCN(C3CCCC3)C2)c1.
What is the InChIKey of 3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is VQFQLBUUBNXFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-14(2)12-20-28(26,27)17-7-8-19(23(24)25)18(11-17)21-15-9-10-22(13-15)16-5-3-4-6-16/h7-8,11,14-16,20-21H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of 3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentylpyrrolidin-3-yl)amino]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 141171465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).