4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid

C19H25NO5S — CID 1083177

IUPAC4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(C[C@H]2CC=CCC2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C19H25NO5S/c21-19(22)16-8-10-18(11-9-16)26(23,24)20(14-17-7-4-12-25-17)13-15-5-2-1-3-6-15/h1-2,8-11,15,17H,3-7,12-14H2,(H,21,22)/t15-,17+/m0/s1
InChIKeyQSAIKWFLQNXUQZ-DOTOQJQBSA-N
MW379.48 g/mol
LogP2.91
Rot. Bonds7

About 4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid

4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid (PubChem CID 1083177) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid
PubChem CID1083177
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(C[C@H]2CC=CCC2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C19H25NO5S/c21-19(22)16-8-10-18(11-9-16)26(23,24)20(14-17-7-4-12-25-17)13-15-5-2-1-3-6-15/h1-2,8-11,15,17H,3-7,12-14H2,(H,21,22)/t15-,17+/m0/s1
InChIKeyQSAIKWFLQNXUQZ-DOTOQJQBSA-N
XLogP2.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1154153
4-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
CID 6971383
N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 23735291
4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3480817
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-(dimethylsulfamoyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 110733144
1-(cyclohex-3-en-1-ylmethyl)-3-cyclohexyl-1-(oxolan-2-ylmethyl)urea
CID 5005496
N-(oxolan-2-ylmethyl)-N-phenylbenzenesulfonamide
CID 110753053
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3694274
2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 103962419

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid (CID 1083177) is 4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(C[C@H]2CC=CCC2)C[C@H]2CCCO2)cc1.
What is the InChIKey of 4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid?
The InChIKey is QSAIKWFLQNXUQZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H25NO5S/c21-19(22)16-8-10-18(11-9-16)26(23,24)20(14-17-7-4-12-25-17)13-15-5-2-1-3-6-15/h1-2,8-11,15,17H,3-7,12-14H2,(H,21,22)/t15-,17+/m0/s1.
What are the key properties of 4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid?
4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid has a molecular weight of 379.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 1083177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).