1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide

C13H17BrN2O3S — CID 7636190

IUPAC1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide
SMILESCc1cc(NS(=O)(=O)CBr)ccc1N1CCCCC1=O
InChIInChI=1S/C13H17BrN2O3S/c1-10-8-11(15-20(18,19)9-14)5-6-12(10)16-7-3-2-4-13(16)17/h5-6,8,15H,2-4,7,9H2,1H3
InChIKeyUFMSYXGCNPHSBW-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.61
Rot. Bonds4

About 1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide

1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide (PubChem CID 7636190) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide
PubChem CID7636190
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide
SMILESCc1cc(NS(=O)(=O)CBr)ccc1N1CCCCC1=O
InChIInChI=1S/C13H17BrN2O3S/c1-10-8-11(15-20(18,19)9-14)5-6-12(10)16-7-3-2-4-13(16)17/h5-6,8,15H,2-4,7,9H2,1H3
InChIKeyUFMSYXGCNPHSBW-UHFFFAOYSA-N
XLogP2.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trimethyl-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 7636155
N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]propane-1-sulfonamide
CID 7636321
5-methyl-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]thiophene-2-sulfonamide
CID 7636189
N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]naphthalene-2-sulfonamide
CID 7636178
1-(4-amino-2-methylphenyl)piperidin-2-one;ethane
CID 142825432
4-methoxy-2,5-dimethyl-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 7636186
2-methoxy-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]ethanesulfonamide
CID 7636371
N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]cyclopropanecarboxamide
CID 7687364
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99954159
4-N,4-N-dimethyl-1-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzene-1,4-disulfonamide
CID 24602878
3-fluoro-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635821
1-[2-methyl-4-(propylamino)phenyl]pyrrolidin-2-one
CID 63090031

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide (CID 7636190) is 1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide is Cc1cc(NS(=O)(=O)CBr)ccc1N1CCCCC1=O.
What is the InChIKey of 1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide?
The InChIKey is UFMSYXGCNPHSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-10-8-11(15-20(18,19)9-14)5-6-12(10)16-7-3-2-4-13(16)17/h5-6,8,15H,2-4,7,9H2,1H3.
What are the key properties of 1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide?
1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide has a molecular weight of 361.26 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 7636190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).