[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C22H23ClN2O7S — CID 16522311

IUPAC[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C22H23ClN2O7S/c23-17-7-6-16(33(28,29)25-9-3-1-2-4-10-25)12-18(17)24-21(26)13-30-22(27)15-5-8-19-20(11-15)32-14-31-19/h5-8,11-12H,1-4,9-10,13-14H2,(H,24,26)
InChIKeyIWXBFZVQGRMABF-UHFFFAOYSA-N
MW494.95 g/mol
LogP3.43
Rot. Bonds6

About [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 16522311) has the molecular formula C22H23ClN2O7S and a molecular weight of 494.95 g/mol. Its IUPAC name is [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID16522311
Molecular FormulaC22H23ClN2O7S
Molecular Weight494.95 g/mol
Exact Mass494.09
IUPAC Name[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C22H23ClN2O7S/c23-17-7-6-16(33(28,29)25-9-3-1-2-4-10-25)12-18(17)24-21(26)13-30-22(27)15-5-8-19-20(11-15)32-14-31-19/h5-8,11-12H,1-4,9-10,13-14H2,(H,24,26)
InChIKeyIWXBFZVQGRMABF-UHFFFAOYSA-N
XLogP3.43
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate 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

[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522329
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 4620320
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801067
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513462
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945717
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41093876
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2432664
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527357

Frequently Asked Questions

What is the IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 16522311) is [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is IWXBFZVQGRMABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O7S/c23-17-7-6-16(33(28,29)25-9-3-1-2-4-10-25)12-18(17)24-21(26)13-30-22(27)15-5-8-19-20(11-15)32-14-31-19/h5-8,11-12H,1-4,9-10,13-14H2,(H,24,26).
What are the key properties of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 494.95 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 16522311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).