N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide

C20H25ClN2O2S — CID 23604915

IUPACN-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O2S/c21-18-10-12-19(13-11-18)26(24,25)22-16-20(17-8-4-3-5-9-17)23-14-6-1-2-7-15-23/h3-5,8-13,20,22H,1-2,6-7,14-16H2
InChIKeyALYDTJTXZZTPEP-UHFFFAOYSA-N
MW392.95 g/mol
LogP4.24
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide

N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide (PubChem CID 23604915) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide
PubChem CID23604915
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC NameN-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O2S/c21-18-10-12-19(13-11-18)26(24,25)22-16-20(17-8-4-3-5-9-17)23-14-6-1-2-7-15-23/h3-5,8-13,20,22H,1-2,6-7,14-16H2
InChIKeyALYDTJTXZZTPEP-UHFFFAOYSA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide (CID 23604915) is N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide is O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide?
The InChIKey is ALYDTJTXZZTPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c21-18-10-12-19(13-11-18)26(24,25)22-16-20(17-8-4-3-5-9-17)23-14-6-1-2-7-15-23/h3-5,8-13,20,22H,1-2,6-7,14-16H2.
What are the key properties of N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide?
N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide has a molecular weight of 392.95 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-phenylethyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 23604915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).