N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide

C20H22Cl2N2O3S2 — CID 3471694

IUPACN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H22Cl2N2O3S2/c21-15-5-7-16(8-6-15)28-14-20(25)23-19-13-17(9-10-18(19)22)29(26,27)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14H2,(H,23,25)
InChIKeyBZYJWSKJPZUOIS-UHFFFAOYSA-N
MW473.45 g/mol
LogP5.29
Rot. Bonds6

About N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 3471694) has the molecular formula C20H22Cl2N2O3S2 and a molecular weight of 473.45 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID3471694
Molecular FormulaC20H22Cl2N2O3S2
Molecular Weight473.45 g/mol
Exact Mass472.04
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H22Cl2N2O3S2/c21-15-5-7-16(8-6-15)28-14-20(25)23-19-13-17(9-10-18(19)22)29(26,27)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14H2,(H,23,25)
InChIKeyBZYJWSKJPZUOIS-UHFFFAOYSA-N
XLogP5.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
CID 3984580
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 16543235
2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92683960
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
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818859
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4838513
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
CID 17409340
2-(4-bromoanilino)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4806473
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 16537152
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5167083

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide (CID 3471694) is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide is O=C(CSc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is BZYJWSKJPZUOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S2/c21-15-5-7-16(8-6-15)28-14-20(25)23-19-13-17(9-10-18(19)22)29(26,27)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14H2,(H,23,25).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide?
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 473.45 g/mol, XLogP of 5.29, 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-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 3471694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).