[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate

C30H34N2O5S — CID 98418866

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate (PubChem CID 98418866) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
• PubChem CID: 98418866
• Molecular Formula: C30H34N2O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.22
• IUPAC Name: [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
• SMILES: C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C30H34N2O5S/c1-22-11-9-18-28(23(22)2)31-29(33)21-37-30(34)25-14-10-17-27(19-25)38(35,36)32(26-15-7-4-8-16-26)20-24-12-5-3-6-13-24/h3-8,10,12-17,19,22-23,28H,9,11,18,20-21H2,1-2H3,(H,31,33)/t22-,23-,28+/m1/s1
• InChIKey: ZRWALOXDJFTDFV-MRJKTFCFSA-N
• XLogP: 5.18
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate?

The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate (CID 98418866) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate.

What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate?

The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1.

What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate?

The InChIKey is ZRWALOXDJFTDFV-MRJKTFCFSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-22-11-9-18-28(23(22)2)31-29(33)21-37-30(34)25-14-10-17-27(19-25)38(35,36)32(26-15-7-4-8-16-26)20-24-12-5-3-6-13-24/h3-8,10,12-17,19,22-23,28H,9,11,18,20-21H2,1-2H3,(H,31,33)/t22-,23-,28+/m1/s1.

What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate?

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate has a molecular weight of 534.68 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 98418866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).