N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide

C15H21BrN2O3S — CID 1339092

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc(Br)c1
InChIInChI=1S/C15H21BrN2O3S/c1-22(20,21)18(14-8-6-7-13(16)11-14)12-15(19)17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyYJGCVGRZPALBKS-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.62
Rot. Bonds4

About N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide (PubChem CID 1339092) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide
PubChem CID1339092
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc(Br)c1
InChIInChI=1S/C15H21BrN2O3S/c1-22(20,21)18(14-8-6-7-13(16)11-14)12-15(19)17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyYJGCVGRZPALBKS-UHFFFAOYSA-N
XLogP2.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide (CID 1339092) is N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1cccc(Br)c1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide?
The InChIKey is YJGCVGRZPALBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-22(20,21)18(14-8-6-7-13(16)11-14)12-15(19)17-9-4-2-3-5-10-17/h6-8,11H,2-5,9-10,12H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide has a molecular weight of 389.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide is sourced from PubChem (CID 1339092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).