N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

C24H33N3O6S2 — CID 100581767

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O6S2/c1-33-23-11-6-5-10-22(23)27(34(2,29)30)19-9-12-24(28)25-20-13-15-21(16-14-20)35(31,32)26-17-7-3-4-8-18-26/h5-6,10-11,13-16H,3-4,7-9,12,17-19H2,1-2H3,(H,25,28)
InChIKeyGQBJLSZYZPUGNY-UHFFFAOYSA-N
MW523.68 g/mol
LogP3.44
Rot. Bonds10

About N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100581767) has the molecular formula C24H33N3O6S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID100581767
Molecular FormulaC24H33N3O6S2
Molecular Weight523.68 g/mol
Exact Mass523.18
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O6S2/c1-33-23-11-6-5-10-22(23)27(34(2,29)30)19-9-12-24(28)25-20-13-15-21(16-14-20)35(31,32)26-17-7-3-4-8-18-26/h5-6,10-11,13-16H,3-4,7-9,12,17-19H2,1-2H3,(H,25,28)
InChIKeyGQBJLSZYZPUGNY-UHFFFAOYSA-N
XLogP3.44
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1163326
4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 21367388
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-ethoxy-N-methylsulfonylanilino)acetamide
CID 21372080
4-(2-methoxy-N-methylsulfonylanilino)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]butanamide
CID 100758557
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51342756
N-(3,4-difluorophenyl)-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 53288261
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53288329
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100593463
2-(2-chloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17312955
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 43885158
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46772784
2-(2-methoxyanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9080500

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 100581767) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is GQBJLSZYZPUGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S2/c1-33-23-11-6-5-10-22(23)27(34(2,29)30)19-9-12-24(28)25-20-13-15-21(16-14-20)35(31,32)26-17-7-3-4-8-18-26/h5-6,10-11,13-16H,3-4,7-9,12,17-19H2,1-2H3,(H,25,28).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 523.68 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100581767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).