2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide

C15H21ClN2O4S — CID 1288538

IUPAC2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide
SMILESCc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(N)=O
InChIInChI=1S/C15H21ClN2O4S/c1-11-8-12(16)14(9-13(11)22-10-15(17)19)23(20,21)18-6-4-2-3-5-7-18/h8-9H,2-7,10H2,1H3,(H2,17,19)
InChIKeyGKOBIXKOZYPIMN-UHFFFAOYSA-N
MW360.86 g/mol
LogP2.08
Rot. Bonds5

About 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide

2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide (PubChem CID 1288538) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide
PubChem CID1288538
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC Name2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide
SMILESCc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(N)=O
InChIInChI=1S/C15H21ClN2O4S/c1-11-8-12(16)14(9-13(11)22-10-15(17)19)23(20,21)18-6-4-2-3-5-7-18/h8-9H,2-7,10H2,1H3,(H2,17,19)
InChIKeyGKOBIXKOZYPIMN-UHFFFAOYSA-N
XLogP2.08
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide?
The IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide (CID 1288538) is 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide?
The canonical SMILES for 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide is Cc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(N)=O.
What is the InChIKey of 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide?
The InChIKey is GKOBIXKOZYPIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4S/c1-11-8-12(16)14(9-13(11)22-10-15(17)19)23(20,21)18-6-4-2-3-5-7-18/h8-9H,2-7,10H2,1H3,(H2,17,19).
What are the key properties of 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide?
2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide has a molecular weight of 360.86 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]acetamide is sourced from PubChem (CID 1288538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).