4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide

C25H33N3O4S — CID 24817036

IUPAC4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-3-16-27(19-24(29)26-23-11-7-6-10-20(23)2)25(30)21-12-14-22(15-13-21)33(31,32)28-17-8-4-5-9-18-28/h6-7,10-15H,3-5,8-9,16-19H2,1-2H3,(H,26,29)
InChIKeyHFAKIEPTWPTABD-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.05
Rot. Bonds8

About 4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide

4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide (PubChem CID 24817036) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide
PubChem CID24817036
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-3-16-27(19-24(29)26-23-11-7-6-10-20(23)2)25(30)21-12-14-22(15-13-21)33(31,32)28-17-8-4-5-9-18-28/h6-7,10-15H,3-5,8-9,16-19H2,1-2H3,(H,26,29)
InChIKeyHFAKIEPTWPTABD-UHFFFAOYSA-N
XLogP4.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 24979798
1-ethylsulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide
CID 31976227
N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1H-indene-5-carboxamide
CID 38685975
2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid
CID 119205568
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 24684527
N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 25163517
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
N-(2-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 7026017
3,5-dichloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide
CID 38684187
2-[butyl(methyl)amino]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 31477878
5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
CID 53281813

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide (CID 24817036) is 4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide?
The InChIKey is HFAKIEPTWPTABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-3-16-27(19-24(29)26-23-11-7-6-10-20(23)2)25(30)21-12-14-22(15-13-21)33(31,32)28-17-8-4-5-9-18-28/h6-7,10-15H,3-5,8-9,16-19H2,1-2H3,(H,26,29).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide?
4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide has a molecular weight of 471.62 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 24817036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).