3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate

C15H20NO4S- — CID 11916136

IUPAC3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1cccc(C(=O)[O-])c1
InChIInChI=1S/C15H21NO4S/c1-10-5-3-8-14(11(10)2)16-21(19,20)13-7-4-6-12(9-13)15(17)18/h4,6-7,9-11,14,16H,3,5,8H2,1-2H3,(H,17,18)/p-1/t10-,11-,14-/m1/s1
InChIKeyAEOULEMWISPJTA-JTNHKYCSSA-M
MW310.39 g/mol
LogP1.15
Rot. Bonds4

About 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate

3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate (PubChem CID 11916136) has the molecular formula C15H20NO4S- and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate
PubChem CID11916136
Molecular FormulaC15H20NO4S-
Molecular Weight310.39 g/mol
Exact Mass310.11
IUPAC Name3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1cccc(C(=O)[O-])c1
InChIInChI=1S/C15H21NO4S/c1-10-5-3-8-14(11(10)2)16-21(19,20)13-7-4-6-12(9-13)15(17)18/h4,6-7,9-11,14,16H,3,5,8H2,1-2H3,(H,17,18)/p-1/t10-,11-,14-/m1/s1
InChIKeyAEOULEMWISPJTA-JTNHKYCSSA-M
XLogP1.15
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate with MolForge

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Related Compounds

3-acetyl-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 43081984
3-cyano-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 43176217
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
4-bromo-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11895768
4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 43102649
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 11880721
2-amino-N-(2,3-dimethylcyclohexyl)pyridine-4-sulfonamide
CID 55044375
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2366412
4-(difluoromethylsulfonyl)-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 42958006
4-cyano-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11928439
4-(difluoromethylsulfonyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 98672836
3-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]benzoic acid
CID 107216276

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate?
The IUPAC name of 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate (CID 11916136) is 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate.
What is the SMILES notation for 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate?
The canonical SMILES for 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate is C[C@@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate?
The InChIKey is AEOULEMWISPJTA-JTNHKYCSSA-M. The full InChI is InChI=1S/C15H21NO4S/c1-10-5-3-8-14(11(10)2)16-21(19,20)13-7-4-6-12(9-13)15(17)18/h4,6-7,9-11,14,16H,3,5,8H2,1-2H3,(H,17,18)/p-1/t10-,11-,14-/m1/s1.
What are the key properties of 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate?
3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate has a molecular weight of 310.39 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]sulfamoyl]benzoate is sourced from PubChem (CID 11916136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).