N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide

C15H21ClN2O3S — CID 2239481

IUPACN-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C15H21ClN2O3S/c16-13-5-7-14(8-6-13)22(20,21)17-10-9-15(19)18-11-3-1-2-4-12-18/h5-8,17H,1-4,9-12H2
InChIKeyLQSVZADEEKBOKP-UHFFFAOYSA-N
MW344.86 g/mol
LogP2.41
Rot. Bonds5

About N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide

N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide (PubChem CID 2239481) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide
PubChem CID2239481
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC NameN-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C15H21ClN2O3S/c16-13-5-7-14(8-6-13)22(20,21)17-10-9-15(19)18-11-3-1-2-4-12-18/h5-8,17H,1-4,9-12H2
InChIKeyLQSVZADEEKBOKP-UHFFFAOYSA-N
XLogP2.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide (CID 2239481) is N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
The InChIKey is LQSVZADEEKBOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c16-13-5-7-14(8-6-13)22(20,21)17-10-9-15(19)18-11-3-1-2-4-12-18/h5-8,17H,1-4,9-12H2.
What are the key properties of N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide?
N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide has a molecular weight of 344.86 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-3-oxopropyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 2239481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).