3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid

C11H12ClNO5S — CID 112700778

IUPAC3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid
SMILESCC(C(=O)Nc1cc(Cl)cc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C11H12ClNO5S/c1-6(19(2,17)18)10(14)13-9-4-7(11(15)16)3-8(12)5-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyDPBRJRBFCJFBOP-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.41
Rot. Bonds4

About 3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid

3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid (PubChem CID 112700778) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is 3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid
PubChem CID112700778
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid
SMILESCC(C(=O)Nc1cc(Cl)cc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C11H12ClNO5S/c1-6(19(2,17)18)10(14)13-9-4-7(11(15)16)3-8(12)5-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyDPBRJRBFCJFBOP-UHFFFAOYSA-N
XLogP1.41
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid
CID 113421883
3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid
CID 82839718
N-(3,5-dichlorophenyl)-2-methylpropanamide
CID 797394
3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-5-chlorobenzoic acid
CID 106346700
methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
6-(2-methylsulfonylpropanoylamino)pyridine-3-carboxylic acid
CID 113421841
3-chloro-5-[(3-methylbenzoyl)amino]benzoic acid
CID 81362091
3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid
CID 81362778
(2S)-N-(3-fluorophenyl)-2-methylsulfonylpropanamide
CID 51947115
3-chloro-5-[(2-chlorobenzoyl)amino]benzoic acid
CID 81361883
3-chloro-5-[(2,6-dihydroxybenzoyl)amino]benzoic acid
CID 107688176

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid?
The IUPAC name of 3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid (CID 112700778) is 3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid.
What is the SMILES notation for 3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid?
The canonical SMILES for 3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid is CC(C(=O)Nc1cc(Cl)cc(C(=O)O)c1)S(C)(=O)=O.
What is the InChIKey of 3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid?
The InChIKey is DPBRJRBFCJFBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c1-6(19(2,17)18)10(14)13-9-4-7(11(15)16)3-8(12)5-9/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid?
3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid has a molecular weight of 305.74 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid is sourced from PubChem (CID 112700778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).