N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide

C21H26N2O3S — CID 26931358

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1
InChIInChI=1S/C21H26N2O3S/c1-16-7-12-20(17(2)15-16)21(24)22-18-8-10-19(11-9-18)27(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeySRBADLUPWPRJEA-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.12
Rot. Bonds4

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide (PubChem CID 26931358) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide
PubChem CID26931358
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1
InChIInChI=1S/C21H26N2O3S/c1-16-7-12-20(17(2)15-16)21(24)22-18-8-10-19(11-9-18)27(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24)
InChIKeySRBADLUPWPRJEA-UHFFFAOYSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,5-trimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 100709394
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methylbenzamide
CID 1010223
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
N-(3,5-dimethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 29176549
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dichlorobenzamide
CID 1010211
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
5-(azepan-1-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-methylbenzamide
CID 53281830
N-(4-iodophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26638354

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide (CID 26931358) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide?
The InChIKey is SRBADLUPWPRJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-7-12-20(17(2)15-16)21(24)22-18-8-10-19(11-9-18)27(25,26)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3,(H,22,24).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide has a molecular weight of 386.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 26931358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).