5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid

C13H16ClNO5S — CID 136562330

IUPAC5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid
SMILESCc1cc(Cl)cc(C(=O)O)c1NS(=O)(=O)CC1CCCO1
InChIInChI=1S/C13H16ClNO5S/c1-8-5-9(14)6-11(13(16)17)12(8)15-21(18,19)7-10-3-2-4-20-10/h5-6,10,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyKKQZDDAQFFSTKA-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.27
Rot. Bonds5

About 5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid

5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid (PubChem CID 136562330) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid
PubChem CID136562330
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid
SMILESCc1cc(Cl)cc(C(=O)O)c1NS(=O)(=O)CC1CCCO1
InChIInChI=1S/C13H16ClNO5S/c1-8-5-9(14)6-11(13(16)17)12(8)15-21(18,19)7-10-3-2-4-20-10/h5-6,10,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyKKQZDDAQFFSTKA-UHFFFAOYSA-N
XLogP2.27
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964
2-(oxolan-2-ylmethylsulfonylamino)pyridine-3-carboxylic acid
CID 63654102
N-(2-amino-6-bromo-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 116813798
2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
CID 136516784
2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 65163000
3,5-dimethyl-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
CID 65156897
N-(2-hydroxy-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247039
N-(4-amino-3-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246840
4,5-difluoro-2-(oxolan-2-ylmethylsulfonylamino)benzamide
CID 127266011
N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide
CID 122142969
3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 138044031

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
The IUPAC name of 5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid (CID 136562330) is 5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
The canonical SMILES for 5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid is Cc1cc(Cl)cc(C(=O)O)c1NS(=O)(=O)CC1CCCO1.
What is the InChIKey of 5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
The InChIKey is KKQZDDAQFFSTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-8-5-9(14)6-11(13(16)17)12(8)15-21(18,19)7-10-3-2-4-20-10/h5-6,10,15H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid?
5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid has a molecular weight of 333.79 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid is sourced from PubChem (CID 136562330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).