1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid

C13H16ClNO5S — CID 146136512

IUPAC1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C)cc2Cl)C1
InChIInChI=1S/C13H16ClNO5S/c1-9-3-4-11(10(14)7-9)21(18,19)15-6-5-13(8-15,20-2)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyUFLMMOBYZZPUPC-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.51
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid

1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid (PubChem CID 146136512) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid
PubChem CID146136512
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C)cc2Cl)C1
InChIInChI=1S/C13H16ClNO5S/c1-9-3-4-11(10(14)7-9)21(18,19)15-6-5-13(8-15,20-2)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyUFLMMOBYZZPUPC-UHFFFAOYSA-N
XLogP1.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145980
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123877
1-(2-chloro-4-methylphenyl)sulfonyl-4-(2-chlorophenyl)sulfonylpiperazine
CID 32676595
1-(2-chloro-4-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779997
1-(2-chloro-4-methylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 32680976
1-(2,5-dimethylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556535
N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 80546648
1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959179
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834565
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680582
N-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 32681074

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid (CID 146136512) is 1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid is COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C)cc2Cl)C1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid?
The InChIKey is UFLMMOBYZZPUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-9-3-4-11(10(14)7-9)21(18,19)15-6-5-13(8-15,20-2)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid?
1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid has a molecular weight of 333.79 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146136512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).