N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide

C20H23ClN2O3S2 — CID 3984580

IUPACN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H23ClN2O3S2/c21-18-11-10-17(28(25,26)23-12-6-1-2-7-13-23)14-19(18)22-20(24)15-27-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,22,24)
InChIKeyINYDNMJWXUWPND-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.64
Rot. Bonds6

About N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide (PubChem CID 3984580) has the molecular formula C20H23ClN2O3S2 and a molecular weight of 439.00 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
PubChem CID3984580
Molecular FormulaC20H23ClN2O3S2
Molecular Weight439.00 g/mol
Exact Mass438.08
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H23ClN2O3S2/c21-18-11-10-17(28(25,26)23-12-6-1-2-7-13-23)14-19(18)22-20(24)15-27-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,22,24)
InChIKeyINYDNMJWXUWPND-UHFFFAOYSA-N
XLogP4.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 3471694
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 16543235
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 16537152
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-cyclopentylsulfanylacetamide
CID 7395638
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4086709
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3312619
2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92683960
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4838513
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4151787
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide
CID 17415444
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
CID 17409340

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide (CID 3984580) is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide?
The InChIKey is INYDNMJWXUWPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S2/c21-18-11-10-17(28(25,26)23-12-6-1-2-7-13-23)14-19(18)22-20(24)15-27-16-8-4-3-5-9-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,22,24).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide?
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide has a molecular weight of 439.00 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 3984580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).