2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid

C13H15ClFNO4S — CID 81451923

IUPAC2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid
SMILESCC(CC1CC1)NS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H15ClFNO4S/c1-7(4-8-2-3-8)16-21(19,20)9-5-10(13(17)18)12(14)11(15)6-9/h5-8,16H,2-4H2,1H3,(H,17,18)
InChIKeyDYGOPKQKKMQBBL-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.64
Rot. Bonds6

About 2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid

2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid (PubChem CID 81451923) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid
PubChem CID81451923
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid
SMILESCC(CC1CC1)NS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H15ClFNO4S/c1-7(4-8-2-3-8)16-21(19,20)9-5-10(13(17)18)12(14)11(15)6-9/h5-8,16H,2-4H2,1H3,(H,17,18)
InChIKeyDYGOPKQKKMQBBL-UHFFFAOYSA-N
XLogP2.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83177835
2-chloro-3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 81461406
2-chloro-4-(1-cyclopropylpropan-2-ylsulfamoyl)benzoic acid
CID 107090100
3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 79576290
2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
CID 81461957
3-amino-N-(1-cyclopropylpropan-2-yl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791897
4-amino-N-(1-cyclopropylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 82844725
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 81450456
2-chloro-3-fluoro-5-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543624
2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120518
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid (CID 81451923) is 2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid is CC(CC1CC1)NS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid?
The InChIKey is DYGOPKQKKMQBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c1-7(4-8-2-3-8)16-21(19,20)9-5-10(13(17)18)12(14)11(15)6-9/h5-8,16H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid?
2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid has a molecular weight of 335.78 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid is sourced from PubChem (CID 81451923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).