[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

C18H25ClN2O5S — CID 11917143

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCCC(C)[C@H]2C)ccc1Cl
InChIInChI=1S/C18H25ClN2O5S/c1-11-5-4-6-15(12(11)2)21-17(22)10-26-18(23)13-7-8-14(19)16(9-13)27(24,25)20-3/h7-9,11-12,15,20H,4-6,10H2,1-3H3,(H,21,22)/t11?,12-,15+/m1/s1
InChIKeyCWGODNOYOBTQHM-ZCADOIRISA-N
MW416.93 g/mol
LogP2.35
Rot. Bonds6

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 11917143) has the molecular formula C18H25ClN2O5S and a molecular weight of 416.93 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID11917143
Molecular FormulaC18H25ClN2O5S
Molecular Weight416.93 g/mol
Exact Mass416.12
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCCC(C)[C@H]2C)ccc1Cl
InChIInChI=1S/C18H25ClN2O5S/c1-11-5-4-6-15(12(11)2)21-17(22)10-26-18(23)13-7-8-14(19)16(9-13)27(24,25)20-3/h7-9,11-12,15,20H,4-6,10H2,1-3H3,(H,21,22)/t11?,12-,15+/m1/s1
InChIKeyCWGODNOYOBTQHM-ZCADOIRISA-N
XLogP2.35
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 41070610
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2366412
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568502
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 41070809
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 11920413
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
CID 4990930
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 41056658
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 51724214

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 11917143) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCCC(C)[C@H]2C)ccc1Cl.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is CWGODNOYOBTQHM-ZCADOIRISA-N. The full InChI is InChI=1S/C18H25ClN2O5S/c1-11-5-4-6-15(12(11)2)21-17(22)10-26-18(23)13-7-8-14(19)16(9-13)27(24,25)20-3/h7-9,11-12,15,20H,4-6,10H2,1-3H3,(H,21,22)/t11?,12-,15+/m1/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 416.93 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 11917143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).