trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate

C14H18NO4S- — CID 6943892

IUPACtrans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](C(=O)[O-])C2)cc1
InChIInChI=1S/C14H19NO4S/c1-10-5-7-13(8-6-10)20(18,19)15-12-4-2-3-11(9-12)14(16)17/h5-8,11-12,15H,2-4,9H2,1H3,(H,16,17)/p-1/t11-,12-/m1/s1
InChIKeyHIMLZRXNJNAMFK-VXGBXAGGSA-M
MW296.37 g/mol
LogP0.58
Rot. Bonds4

About trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate

trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate (PubChem CID 6943892) has the molecular formula C14H18NO4S- and a molecular weight of 296.37 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate
PubChem CID6943892
Molecular FormulaC14H18NO4S-
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Nametrans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](C(=O)[O-])C2)cc1
InChIInChI=1S/C14H19NO4S/c1-10-5-7-13(8-6-10)20(18,19)15-12-4-2-3-11(9-12)14(16)17/h5-8,11-12,15H,2-4,9H2,1H3,(H,16,17)/p-1/t11-,12-/m1/s1
InChIKeyHIMLZRXNJNAMFK-VXGBXAGGSA-M
XLogP0.58
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 32684915
3-(benzenesulfonamido)cyclohexane-1-carboxylic acid
CID 55145960
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
4-acetyl-N-(3-hydroxycyclohexyl)benzenesulfonamide
CID 61068578
3-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]prop-2-enoic acid
CID 67899502
(3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid
CID 90906612
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide
CID 5247563
4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108564412
4-(4-acetylphenyl)-N-cyclopentylbenzenesulfonamide
CID 110454111
1-cyclohexyl-3-[(4-methylphenyl)sulfonylcarbamoylamino]urea
CID 2370277
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
sodium 4-(cyclohexylsulfamoyl)benzoate
CID 122705986

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate (CID 6943892) is trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](C(=O)[O-])C2)cc1.
What is the InChIKey of trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate?
The InChIKey is HIMLZRXNJNAMFK-VXGBXAGGSA-M. The full InChI is InChI=1S/C14H19NO4S/c1-10-5-7-13(8-6-10)20(18,19)15-12-4-2-3-11(9-12)14(16)17/h5-8,11-12,15H,2-4,9H2,1H3,(H,16,17)/p-1/t11-,12-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate?
trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 6943892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).