N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide

C17H26N2O3S — CID 6460522

IUPACN-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H26N2O3S/c1-14(2)16(17(20)19-12-8-3-4-9-13-19)18-23(21,22)15-10-6-5-7-11-15/h5-7,10-11,14,16,18H,3-4,8-9,12-13H2,1-2H3
InChIKeyYJVUQUWYMXBSHC-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.39
Rot. Bonds5

About N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide

N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 6460522) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID6460522
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H26N2O3S/c1-14(2)16(17(20)19-12-8-3-4-9-13-19)18-23(21,22)15-10-6-5-7-11-15/h5-7,10-11,14,16,18H,3-4,8-9,12-13H2,1-2H3
InChIKeyYJVUQUWYMXBSHC-UHFFFAOYSA-N
XLogP2.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide (CID 6460522) is N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)N1CCCCCC1.
What is the InChIKey of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is YJVUQUWYMXBSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-14(2)16(17(20)19-12-8-3-4-9-13-19)18-23(21,22)15-10-6-5-7-11-15/h5-7,10-11,14,16,18H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 338.47 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 6460522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).