[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide

C14H19N3O5S — CID 95622998

IUPAC[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
SMILESCC(=O)c1ccc(N2CCC[C@H](CS(N)(=O)=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O5S/c1-10(18)12-4-5-13(14(7-12)17(19)20)16-6-2-3-11(8-16)9-23(15,21)22/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,15,21,22)/t11-/m0/s1
InChIKeyLWHILBDQINVPBV-NSHDSACASA-N
MW341.39 g/mol
LogP1.30
Rot. Bonds5

About [(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide

[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide (PubChem CID 95622998) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is [(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
PubChem CID95622998
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
SMILESCC(=O)c1ccc(N2CCC[C@H](CS(N)(=O)=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O5S/c1-10(18)12-4-5-13(14(7-12)17(19)20)16-6-2-3-11(8-16)9-23(15,21)22/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,15,21,22)/t11-/m0/s1
InChIKeyLWHILBDQINVPBV-NSHDSACASA-N
XLogP1.30
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
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-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 56805196
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
CID 62910168
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone
CID 115658692
2-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355845
4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one
CID 133390737
4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 133355778
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
The IUPAC name of [(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide (CID 95622998) is [(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
The canonical SMILES for [(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide is CC(=O)c1ccc(N2CCC[C@H](CS(N)(=O)=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of [(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
The InChIKey is LWHILBDQINVPBV-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-10(18)12-4-5-13(14(7-12)17(19)20)16-6-2-3-11(8-16)9-23(15,21)22/h4-5,7,11H,2-3,6,8-9H2,1H3,(H2,15,21,22)/t11-/m0/s1.
What are the key properties of [(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide has a molecular weight of 341.39 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 95622998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).