3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid

C14H20FNO4S — CID 43510508

IUPAC3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
SMILESCCCCCN(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C14H20FNO4S/c1-4-5-6-7-16(3)21(19,20)13-9-11(14(17)18)8-12(15)10(13)2/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyMQUOZGYLICOUCU-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.64
Rot. Bonds7

About 3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid

3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid (PubChem CID 43510508) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
PubChem CID43510508
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
SMILESCCCCCN(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C14H20FNO4S/c1-4-5-6-7-16(3)21(19,20)13-9-11(14(17)18)8-12(15)10(13)2/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyMQUOZGYLICOUCU-UHFFFAOYSA-N
XLogP2.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 54876179
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 60951003
3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 43578715
3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3-[cyclopentyl(methyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 43510499
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105111550
3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82883566
5-amino-3-fluoro-N,2-dimethyl-N-propylbenzenesulfonamide
CID 79896365
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid (CID 43510508) is 3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid is CCCCCN(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1C.
What is the InChIKey of 3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid?
The InChIKey is MQUOZGYLICOUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-4-5-6-7-16(3)21(19,20)13-9-11(14(17)18)8-12(15)10(13)2/h8-9H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid?
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43510508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).