2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide

C23H29N3O6S — CID 4840016

IUPAC2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H29N3O6S/c1-16(23(27)25-17-7-9-21-22(13-17)32-15-31-21)24-19-14-18(8-10-20(19)30-2)33(28,29)26-11-5-3-4-6-12-26/h7-10,13-14,16,24H,3-6,11-12,15H2,1-2H3,(H,25,27)
InChIKeyHDJJVNPQKGVTIK-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.43
Rot. Bonds7

About 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide

2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 4840016) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide
PubChem CID4840016
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H29N3O6S/c1-16(23(27)25-17-7-9-21-22(13-17)32-15-31-21)24-19-14-18(8-10-20(19)30-2)33(28,29)26-11-5-3-4-6-12-26/h7-10,13-14,16,24H,3-6,11-12,15H2,1-2H3,(H,25,27)
InChIKeyHDJJVNPQKGVTIK-UHFFFAOYSA-N
XLogP3.43
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-methylpropanamide
CID 41157023
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 5187446
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 41170607
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42969248
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522329
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide
CID 45353966
N-(1,3-benzodioxol-5-yl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8701185
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6499996
2-methoxy-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28575609
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7453372
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 41155429

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide (CID 4840016) is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is HDJJVNPQKGVTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-16(23(27)25-17-7-9-21-22(13-17)32-15-31-21)24-19-14-18(8-10-20(19)30-2)33(28,29)26-11-5-3-4-6-12-26/h7-10,13-14,16,24H,3-6,11-12,15H2,1-2H3,(H,25,27).
What are the key properties of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide?
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 475.57 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 4840016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).