2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid

C12H12ClFN2O4S — CID 81450648

IUPAC2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid
SMILESCC(CC#N)N(C)S(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H12ClFN2O4S/c1-7(3-4-15)16(2)21(19,20)8-5-9(12(17)18)11(13)10(14)6-8/h5-7H,3H2,1-2H3,(H,17,18)
InChIKeyKNQQYQCKSCUJTC-UHFFFAOYSA-N
MW334.76 g/mol
LogP2.10
Rot. Bonds5

About 2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid

2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid (PubChem CID 81450648) has the molecular formula C12H12ClFN2O4S and a molecular weight of 334.76 g/mol. Its IUPAC name is 2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid
PubChem CID81450648
Molecular FormulaC12H12ClFN2O4S
Molecular Weight334.76 g/mol
Exact Mass334.02
IUPAC Name2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid
SMILESCC(CC#N)N(C)S(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H12ClFN2O4S/c1-7(3-4-15)16(2)21(19,20)8-5-9(12(17)18)11(13)10(14)6-8/h5-7H,3H2,1-2H3,(H,17,18)
InChIKeyKNQQYQCKSCUJTC-UHFFFAOYSA-N
XLogP2.10
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide
CID 71997631
5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 63223536
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371
2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654996
4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 63223189
5-butylsulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461497
5-[1-cyanopropan-2-yl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63223323
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
CID 81461418
3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid
CID 63223353
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid (CID 81450648) is 2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid is CC(CC#N)N(C)S(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid?
The InChIKey is KNQQYQCKSCUJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O4S/c1-7(3-4-15)16(2)21(19,20)8-5-9(12(17)18)11(13)10(14)6-8/h5-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid?
2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid has a molecular weight of 334.76 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 81450648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).