[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C25H31ClN2O6S — CID 51665635

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C25H31ClN2O6S/c1-16-8-7-9-21(17(16)2)27-24(29)15-34-25(30)19-14-18(12-13-20(19)26)35(31,32)28(3)22-10-5-6-11-23(22)33-4/h5-6,10-14,16-17,21H,7-9,15H2,1-4H3,(H,27,29)/t16-,17-,21+/m1/s1
InChIKeyIKUROGVOKSMBAF-LZJOCLMNSA-N
MW523.05 g/mol
LogP4.27
Rot. Bonds8

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 51665635) has the molecular formula C25H31ClN2O6S and a molecular weight of 523.05 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID51665635
Molecular FormulaC25H31ClN2O6S
Molecular Weight523.05 g/mol
Exact Mass522.16
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C25H31ClN2O6S/c1-16-8-7-9-21(17(16)2)27-24(29)15-34-25(30)19-14-18(12-13-20(19)26)35(31,32)28(3)22-10-5-6-11-23(22)33-4/h5-6,10-14,16-17,21H,7-9,15H2,1-4H3,(H,27,29)/t16-,17-,21+/m1/s1
InChIKeyIKUROGVOKSMBAF-LZJOCLMNSA-N
XLogP4.27
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.05
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 51665636
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 11920413
[2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2614350
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 11920040
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 29182445
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 41166690
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7925541
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 11919612
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 11901457

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 51665635) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c1.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is IKUROGVOKSMBAF-LZJOCLMNSA-N. The full InChI is InChI=1S/C25H31ClN2O6S/c1-16-8-7-9-21(17(16)2)27-24(29)15-34-25(30)19-14-18(12-13-20(19)26)35(31,32)28(3)22-10-5-6-11-23(22)33-4/h5-6,10-14,16-17,21H,7-9,15H2,1-4H3,(H,27,29)/t16-,17-,21+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 523.05 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 51665635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).