2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid

C12H15ClN2O4S — CID 167940996

IUPAC2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
SMILESCc1cc(C(=O)O)c(Cl)cc1NS(=O)(=O)N1CCCC1
InChIInChI=1S/C12H15ClN2O4S/c1-8-6-9(12(16)17)10(13)7-11(8)14-20(18,19)15-4-2-3-5-15/h6-7,14H,2-5H2,1H3,(H,16,17)
InChIKeyNREYEROPANHJHV-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.10
Rot. Bonds4

About 2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid

2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid (PubChem CID 167940996) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
PubChem CID167940996
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
SMILESCc1cc(C(=O)O)c(Cl)cc1NS(=O)(=O)N1CCCC1
InChIInChI=1S/C12H15ClN2O4S/c1-8-6-9(12(16)17)10(13)7-11(8)14-20(18,19)15-4-2-3-5-15/h6-7,14H,2-5H2,1H3,(H,16,17)
InChIKeyNREYEROPANHJHV-UHFFFAOYSA-N
XLogP2.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid
CID 166274555
2-chloro-4-(piperidin-1-ylsulfonylamino)benzoic acid
CID 61398444
4-chloro-3-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 29280963
N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide
CID 103144757
N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide
CID 115663123
N-(5-bromo-4-fluoro-2-methylphenyl)piperidine-1-sulfonamide
CID 107592686
N-(5-bromo-2-methylphenyl)piperidine-1-sulfonamide
CID 43806682
2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid
CID 63111221
N-(4-amino-5-chloro-2-methylphenyl)-4-methylpiperidine-1-sulfonamide
CID 104667663
methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate
CID 110705948
N-(4-chloro-2,5-dimethoxyphenyl)pyrrolidine-1-sulfonamide
CID 110705880
N-(2-hydroxy-5-methylphenyl)pyrrolidine-1-sulfonamide
CID 54936857

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
The IUPAC name of 2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid (CID 167940996) is 2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid is Cc1cc(C(=O)O)c(Cl)cc1NS(=O)(=O)N1CCCC1.
What is the InChIKey of 2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
The InChIKey is NREYEROPANHJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-8-6-9(12(16)17)10(13)7-11(8)14-20(18,19)15-4-2-3-5-15/h6-7,14H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid has a molecular weight of 318.78 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 167940996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).