4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide

C19H29N3O5S — CID 9311262

IUPAC4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(N3CCC[C@H](CO)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H29N3O5S/c1-14-4-6-16(7-5-14)20-28(26,27)17-8-9-18(19(11-17)22(24)25)21-10-2-3-15(12-21)13-23/h8-9,11,14-16,20,23H,2-7,10,12-13H2,1H3/t14?,15-,16?/m0/s1
InChIKeyYPYJAELSTQABIR-PCKAHOCUSA-N
MW411.52 g/mol
LogP2.66
Rot. Bonds6

About 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide

4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide (PubChem CID 9311262) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
PubChem CID9311262
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(N3CCC[C@H](CO)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H29N3O5S/c1-14-4-6-16(7-5-14)20-28(26,27)17-8-9-18(19(11-17)22(24)25)21-10-2-3-15(12-21)13-23/h8-9,11,14-16,20,23H,2-7,10,12-13H2,1H3/t14?,15-,16?/m0/s1
InChIKeyYPYJAELSTQABIR-PCKAHOCUSA-N
XLogP2.66
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.66
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-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 56539534
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279210
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46677915
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 133389491

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide (CID 9311262) is 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide is CC1CCC(NS(=O)(=O)c2ccc(N3CCC[C@H](CO)C3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The InChIKey is YPYJAELSTQABIR-PCKAHOCUSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-14-4-6-16(7-5-14)20-28(26,27)17-8-9-18(19(11-17)22(24)25)21-10-2-3-15(12-21)13-23/h8-9,11,14-16,20,23H,2-7,10,12-13H2,1H3/t14?,15-,16?/m0/s1.
What are the key properties of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide has a molecular weight of 411.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9311262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).