N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide

C21H26ClN3O5S2 — CID 21372809

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H26ClN3O5S2/c1-31(27,28)25(19-8-6-7-17(22)15-19)16-21(26)23-18-9-11-20(12-10-18)32(29,30)24-13-4-2-3-5-14-24/h6-12,15H,2-5,13-14,16H2,1H3,(H,23,26)
InChIKeyZCNHPUNSWKPJKJ-UHFFFAOYSA-N
MW500.04 g/mol
LogP3.31
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide (PubChem CID 21372809) has the molecular formula C21H26ClN3O5S2 and a molecular weight of 500.04 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide
PubChem CID21372809
Molecular FormulaC21H26ClN3O5S2
Molecular Weight500.04 g/mol
Exact Mass499.10
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H26ClN3O5S2/c1-31(27,28)25(19-8-6-7-17(22)15-19)16-21(26)23-18-9-11-20(12-10-18)32(29,30)24-13-4-2-3-5-14-24/h6-12,15H,2-5,13-14,16H2,1H3,(H,23,26)
InChIKeyZCNHPUNSWKPJKJ-UHFFFAOYSA-N
XLogP3.31
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126254845
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126268305
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1007877
2-(2-chloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17312955
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4268045
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
2-(3-chloro-N-methylsulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 1082246
N-(4-chlorophenyl)-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 30259197
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100510895
2-(2-methoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1163326
2-(3-chloro-N-methylsulfonylanilino)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30764000
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 21372080

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide (CID 21372809) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Cl)c1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide?
The InChIKey is ZCNHPUNSWKPJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5S2/c1-31(27,28)25(19-8-6-7-17(22)15-19)16-21(26)23-18-9-11-20(12-10-18)32(29,30)24-13-4-2-3-5-14-24/h6-12,15H,2-5,13-14,16H2,1H3,(H,23,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide has a molecular weight of 500.04 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 21372809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).