N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide

C14H19BrN2O3S — CID 103853007

IUPACN-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide
SMILESCc1cccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c1Br
InChIInChI=1S/C14H19BrN2O3S/c1-10-4-3-5-12(13(10)15)14(18)17-8-6-11(7-9-17)16-21(2,19)20/h3-5,11,16H,6-9H2,1-2H3
InChIKeyVFBOHDMBNMAEPW-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.91
Rot. Bonds3

About N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide

N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide (PubChem CID 103853007) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide
PubChem CID103853007
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC NameN-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide
SMILESCc1cccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c1Br
InChIInChI=1S/C14H19BrN2O3S/c1-10-4-3-5-12(13(10)15)14(18)17-8-6-11(7-9-17)16-21(2,19)20/h3-5,11,16H,6-9H2,1-2H3
InChIKeyVFBOHDMBNMAEPW-UHFFFAOYSA-N
XLogP1.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 107984073
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
N-[1-(2-bromo-5-fluorobenzoyl)piperidin-4-yl]methanesulfonamide
CID 60706031
(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633
N-[1-(3-bromopyridine-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 107518487
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220
N-[1-(2-bromobenzoyl)piperidin-4-yl]ethanesulfonamide
CID 60767390
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone
CID 114023943
N-[1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methanesulfonamide
CID 118768764

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide (CID 103853007) is N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide is Cc1cccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c1Br.
What is the InChIKey of N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide?
The InChIKey is VFBOHDMBNMAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-10-4-3-5-12(13(10)15)14(18)17-8-6-11(7-9-17)16-21(2,19)20/h3-5,11,16H,6-9H2,1-2H3.
What are the key properties of N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide?
N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide has a molecular weight of 375.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 103853007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).