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

C21H26N2O4S — CID 1010383

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H26N2O4S/c1-27-19-10-6-17(7-11-19)16-21(24)22-18-8-12-20(13-9-18)28(25,26)23-14-4-2-3-5-15-23/h6-13H,2-5,14-16H2,1H3,(H,22,24)
InChIKeyCQTPGZVOGMDWDW-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.44
Rot. Bonds6

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 1010383) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide
PubChem CID1010383
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H26N2O4S/c1-27-19-10-6-17(7-11-19)16-21(24)22-18-8-12-20(13-9-18)28(25,26)23-14-4-2-3-5-15-23/h6-13H,2-5,14-16H2,1H3,(H,22,24)
InChIKeyCQTPGZVOGMDWDW-UHFFFAOYSA-N
XLogP3.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide (CID 1010383) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is CQTPGZVOGMDWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-27-19-10-6-17(7-11-19)16-21(24)22-18-8-12-20(13-9-18)28(25,26)23-14-4-2-3-5-15-23/h6-13H,2-5,14-16H2,1H3,(H,22,24).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 402.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1010383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).