N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide

C13H19N3O4S — CID 100640943

IUPACN-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
SMILESCc1cccc(N2CCC[C@H](NS(C)(=O)=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-10-5-3-7-12(13(10)16(17)18)15-8-4-6-11(9-15)14-21(2,19)20/h3,5,7,11,14H,4,6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyLORNIJOEFZPVAD-NSHDSACASA-N
MW313.38 g/mol
LogP1.42
Rot. Bonds4

About N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide

N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide (PubChem CID 100640943) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
PubChem CID100640943
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
SMILESCc1cccc(N2CCC[C@H](NS(C)(=O)=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-10-5-3-7-12(13(10)16(17)18)15-8-4-6-11(9-15)14-21(2,19)20/h3,5,7,11,14H,4,6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyLORNIJOEFZPVAD-NSHDSACASA-N
XLogP1.42
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide
CID 75432011
N-[(3R)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]methanesulfonamide
CID 95629495
(3S)-1-(3-methyl-2-nitrophenyl)-3-pyrrolidin-1-ylsulfonylpyrrolidine
CID 100641335
1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine
CID 133414052
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 86966778
N-[1-(3-methoxyphenyl)piperidin-3-yl]methanesulfonamide
CID 56791986
N-[1-(4-methylsulfonylphenyl)piperidin-3-yl]methanesulfonamide
CID 163354197
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide
CID 86966747
[3-(3-methylpiperidin-1-yl)-2-nitrophenyl]hydrazine
CID 80927463
1-(3-chloro-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 104839441
N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide
CID 133296952
N-methyl-1-(5-nitroquinolin-6-yl)piperidin-3-amine
CID 62547076

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide (CID 100640943) is N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide is Cc1cccc(N2CCC[C@H](NS(C)(=O)=O)C2)c1[N+](=O)[O-].
What is the InChIKey of N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
The InChIKey is LORNIJOEFZPVAD-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-10-5-3-7-12(13(10)16(17)18)15-8-4-6-11(9-15)14-21(2,19)20/h3,5,7,11,14H,4,6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide?
N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 100640943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).