N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide

C25H32N2O5S — CID 108736526

IUPACN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccccc1C(=O)CCC(=O)NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H32N2O5S/c1-32-24-9-5-4-8-22(24)23(28)14-15-25(29)26-17-16-20-10-12-21(13-11-20)33(30,31)27-18-6-2-3-7-19-27/h4-5,8-13H,2-3,6-7,14-19H2,1H3,(H,26,29)
InChIKeyISRLEIBOPVNHBL-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.58
Rot. Bonds10

About N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide

N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide (PubChem CID 108736526) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide
PubChem CID108736526
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC NameN-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccccc1C(=O)CCC(=O)NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H32N2O5S/c1-32-24-9-5-4-8-22(24)23(28)14-15-25(29)26-17-16-20-10-12-21(13-11-20)33(30,31)27-18-6-2-3-7-19-27/h4-5,8-13H,2-3,6-7,14-19H2,1H3,(H,26,29)
InChIKeyISRLEIBOPVNHBL-UHFFFAOYSA-N
XLogP3.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 100541707
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 108807479
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469
(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 8789866
N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27861128
3-[4-(propylsulfamoyl)phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796461
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
CID 17248888
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 108807471
N'-(3-methoxyphenyl)-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30127263

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide (CID 108736526) is N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide is COc1ccccc1C(=O)CCC(=O)NCCc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide?
The InChIKey is ISRLEIBOPVNHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-32-24-9-5-4-8-22(24)23(28)14-15-25(29)26-17-16-20-10-12-21(13-11-20)33(30,31)27-18-6-2-3-7-19-27/h4-5,8-13H,2-3,6-7,14-19H2,1H3,(H,26,29).
What are the key properties of N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide?
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide has a molecular weight of 472.61 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 108736526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).