3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid

C11H12ClNO4S — CID 104933689

IUPAC3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1NS(=O)(=O)CC1CC1
InChIInChI=1S/C11H12ClNO4S/c12-9-3-1-2-8(11(14)15)10(9)13-18(16,17)6-7-4-5-7/h1-3,7,13H,4-6H2,(H,14,15)
InChIKeySNXRPLVENJIQRJ-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.19
Rot. Bonds5

About 3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid

3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid (PubChem CID 104933689) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid
PubChem CID104933689
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1NS(=O)(=O)CC1CC1
InChIInChI=1S/C11H12ClNO4S/c12-9-3-1-2-8(11(14)15)10(9)13-18(16,17)6-7-4-5-7/h1-3,7,13H,4-6H2,(H,14,15)
InChIKeySNXRPLVENJIQRJ-UHFFFAOYSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-6-chlorophenyl)-1-cyclopropylmethanesulfonamide
CID 64987356
2-(cyclohexylmethylsulfonylamino)-3-fluorobenzoic acid
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2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
CID 61453613
3-chloro-2-(cyclohexylsulfonylamino)benzoic acid
CID 107049283
3-chloro-2-[(2-chlorophenyl)sulfonylamino]benzoic acid
CID 45314134
2-(cyclopropylmethylsulfonylamino)-5-hydroxybenzoic acid
CID 64987916
3-chloro-2-(4-ethylcyclohexyl)oxybenzoic acid
CID 112611895
2-chloro-N-(cyclopropylmethylsulfonyl)-3-fluorobenzamide
CID 75494405
3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid
CID 81435979
2-(bicyclo[3.1.0]hexane-3-carbonylamino)-3-chlorobenzoic acid
CID 107046386
3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153
2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
CID 110465790

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid?
The IUPAC name of 3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid (CID 104933689) is 3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid?
The canonical SMILES for 3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid is O=C(O)c1cccc(Cl)c1NS(=O)(=O)CC1CC1.
What is the InChIKey of 3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid?
The InChIKey is SNXRPLVENJIQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c12-9-3-1-2-8(11(14)15)10(9)13-18(16,17)6-7-4-5-7/h1-3,7,13H,4-6H2,(H,14,15).
What are the key properties of 3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid?
3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid has a molecular weight of 289.74 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(cyclopropylmethylsulfonylamino)benzoic acid is sourced from PubChem (CID 104933689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).