3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide

C14H21ClN2O2S — CID 121146773

IUPAC3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H21ClN2O2S/c1-16(2)20(18,19)17-10-4-3-5-13(11-17)12-6-8-14(15)9-7-12/h6-9,13H,3-5,10-11H2,1-2H3
InChIKeyNSEQVHMAQPXFQO-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.72
Rot. Bonds3

About 3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide

3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide (PubChem CID 121146773) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide
PubChem CID121146773
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H21ClN2O2S/c1-16(2)20(18,19)17-10-4-3-5-13(11-17)12-6-8-14(15)9-7-12/h6-9,13H,3-5,10-11H2,1-2H3
InChIKeyNSEQVHMAQPXFQO-UHFFFAOYSA-N
XLogP2.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide?
The IUPAC name of 3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide (CID 121146773) is 3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide?
The canonical SMILES for 3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide is CN(C)S(=O)(=O)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide?
The InChIKey is NSEQVHMAQPXFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-16(2)20(18,19)17-10-4-3-5-13(11-17)12-6-8-14(15)9-7-12/h6-9,13H,3-5,10-11H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide?
3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide has a molecular weight of 316.85 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide is sourced from PubChem (CID 121146773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).