[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C17H22ClN3O6S — CID 2550455

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H22ClN3O6S/c1-19-17(24)20-15(22)11-27-16(23)12-6-7-13(18)14(10-12)28(25,26)21-8-4-2-3-5-9-21/h6-7,10H,2-5,8-9,11H2,1H3,(H2,19,20,22,24)
InChIKeyQQAYFGQBXBHFHJ-UHFFFAOYSA-N
MW431.90 g/mol
LogP1.52
Rot. Bonds5

About [2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 2550455) has the molecular formula C17H22ClN3O6S and a molecular weight of 431.90 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID2550455
Molecular FormulaC17H22ClN3O6S
Molecular Weight431.90 g/mol
Exact Mass431.09
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H22ClN3O6S/c1-19-17(24)20-15(22)11-27-16(23)12-6-7-13(18)14(10-12)28(25,26)21-8-4-2-3-5-9-21/h6-7,10H,2-5,8-9,11H2,1H3,(H2,19,20,22,24)
InChIKeyQQAYFGQBXBHFHJ-UHFFFAOYSA-N
XLogP1.52
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate 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-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3601244
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42970356
[2-(benzylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514219
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528973
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514204
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513890
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528590
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42969806
[2-(2-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550543
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 2550455) is [2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is CNC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is QQAYFGQBXBHFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O6S/c1-19-17(24)20-15(22)11-27-16(23)12-6-7-13(18)14(10-12)28(25,26)21-8-4-2-3-5-9-21/h6-7,10H,2-5,8-9,11H2,1H3,(H2,19,20,22,24).
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 431.90 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 2550455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).