4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid

C15H19NO6S — CID 108781394

IUPAC4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO6S/c17-14(18)10-5-7-12(8-6-10)23(21,22)16-9-11-3-1-2-4-13(11)15(19)20/h5-8,11,13,16H,1-4,9H2,(H,17,18)(H,19,20)/t11-,13-/m0/s1
InChIKeyZEEKYZIAEYWJJE-AAEUAGOBSA-N
MW341.39 g/mol
LogP1.55
Rot. Bonds6

About 4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid

4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid (PubChem CID 108781394) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid
PubChem CID108781394
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H19NO6S/c17-14(18)10-5-7-12(8-6-10)23(21,22)16-9-11-3-1-2-4-13(11)15(19)20/h5-8,11,13,16H,1-4,9H2,(H,17,18)(H,19,20)/t11-,13-/m0/s1
InChIKeyZEEKYZIAEYWJJE-AAEUAGOBSA-N
XLogP1.55
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclohexylmethylsulfamoyl)benzoic acid
CID 18524305
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
CID 51892056
1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341313
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
4-(dicyclopropylmethylsulfamoyl)benzoic acid
CID 60715455
4-[[2-(3-cyclopentyloxypropylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 75445977
trans-(1S,2R)-2-[[(5-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 108781400
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid
CID 110709324
2-[(cyclopropylsulfamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 114806457

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid?
The IUPAC name of 4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid (CID 108781394) is 4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NC[C@@H]2CCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of 4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid?
The InChIKey is ZEEKYZIAEYWJJE-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H19NO6S/c17-14(18)10-5-7-12(8-6-10)23(21,22)16-9-11-3-1-2-4-13(11)15(19)20/h5-8,11,13,16H,1-4,9H2,(H,17,18)(H,19,20)/t11-,13-/m0/s1.
What are the key properties of 4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid?
4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid has a molecular weight of 341.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-carboxycyclohexyl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 108781394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).