3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid

C14H16FNO4S — CID 166302985

IUPAC3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid
SMILESCC1=CC[C@H](NS(=O)(=O)c2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H16FNO4S/c1-9-2-5-11(6-3-9)16-21(19,20)13-7-4-10(14(17)18)8-12(13)15/h2,4,7-8,11,16H,3,5-6H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyWBFXDXJDQBKAHN-NSHDSACASA-N
MW313.35 g/mol
LogP2.30
Rot. Bonds4

About 3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid

3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid (PubChem CID 166302985) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid
PubChem CID166302985
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid
SMILESCC1=CC[C@H](NS(=O)(=O)c2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H16FNO4S/c1-9-2-5-11(6-3-9)16-21(19,20)13-7-4-10(14(17)18)8-12(13)15/h2,4,7-8,11,16H,3,5-6H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyWBFXDXJDQBKAHN-NSHDSACASA-N
XLogP2.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

4-(cyclohexylsulfamoyl)-3-fluorobenzoic acid
CID 79187274
3-fluoro-4-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 79180239
3-fluoro-4-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543676
3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 79187362
3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid
CID 79187645
4-[(2,3-dimethylcyclopentyl)sulfamoyl]-3-fluorobenzoic acid
CID 79178105
3-fluoro-4-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 79187579
3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid
CID 104654796
3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid
CID 100631857
3-fluoro-4-[(2-methoxycyclopentyl)sulfamoyl]benzoic acid
CID 79177880
3-(cyclopropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 43510377
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid (CID 166302985) is 3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid is CC1=CC[C@H](NS(=O)(=O)c2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid?
The InChIKey is WBFXDXJDQBKAHN-NSHDSACASA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-9-2-5-11(6-3-9)16-21(19,20)13-7-4-10(14(17)18)8-12(13)15/h2,4,7-8,11,16H,3,5-6H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid?
3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 166302985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).