4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide

C15H23N3O5S — CID 9311264

IUPAC4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(N2CCC[C@H](CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O5S/c1-11(2)16-24(22,23)13-5-6-14(15(8-13)18(20)21)17-7-3-4-12(9-17)10-19/h5-6,8,11-12,16,19H,3-4,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyPOGINNKXPVDHKC-LBPRGKRZSA-N
MW357.43 g/mol
LogP1.49
Rot. Bonds6

About 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide

4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 9311264) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID9311264
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(N2CCC[C@H](CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O5S/c1-11(2)16-24(22,23)13-5-6-14(15(8-13)18(20)21)17-7-3-4-12(9-17)10-19/h5-6,8,11-12,16,19H,3-4,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyPOGINNKXPVDHKC-LBPRGKRZSA-N
XLogP1.49
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.49
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-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
[(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
4-[2-nitro-4-(propan-2-ylsulfamoyl)phenyl]piperazine-2-carboxamide
CID 18285328
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9186167
4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 133389491
N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide
CID 52910102
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 9311264) is 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(N2CCC[C@H](CO)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is POGINNKXPVDHKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-11(2)16-24(22,23)13-5-6-14(15(8-13)18(20)21)17-7-3-4-12(9-17)10-19/h5-6,8,11-12,16,19H,3-4,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 357.43 g/mol, XLogP of 1.49, 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]-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 9311264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).