(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C13H16ClNO5S — CID 120606502

IUPAC(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO5S/c1-8-6-11(20-2)9(14)7-12(8)21(18,19)15-5-3-4-10(15)13(16)17/h6-7,10H,3-5H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyQCBTWCIZKJVEIP-SNVBAGLBSA-N
MW333.79 g/mol
LogP1.89
Rot. Bonds4

About (2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 120606502) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is (2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID120606502
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO5S/c1-8-6-11(20-2)9(14)7-12(8)21(18,19)15-5-3-4-10(15)13(16)17/h6-7,10H,3-5H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyQCBTWCIZKJVEIP-SNVBAGLBSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-1-(4,5-dimethoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 42955237
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932
1-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 120558102
(2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 120660352
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
(2S)-N-cyclohexyl-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110285844
1-[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-4-methylpiperidin-2-yl]ethanol
CID 136537874
2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120726999
1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237860
(2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 124739271
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
[(2S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285957

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 120606502) is (2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is COc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1Cl.
What is the InChIKey of (2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is QCBTWCIZKJVEIP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-8-6-11(20-2)9(14)7-12(8)21(18,19)15-5-3-4-10(15)13(16)17/h6-7,10H,3-5H2,1-2H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 333.79 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120606502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).