(2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

C18H23ClN2O6S — CID 124739271

IUPAC(2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c(C)cc1Cl
InChIInChI=1S/C18H23ClN2O6S/c1-10-7-16(11(2)6-13(10)19)28(26,27)21-5-3-4-14(21)17(23)20-9-12(22)8-15(20)18(24)25/h6-7,12,14-15,22H,3-5,8-9H2,1-2H3,(H,24,25)/t12-,14-,15+/m1/s1
InChIKeySKRRVSPYGLAHOP-YUELXQCFSA-N
MW430.91 g/mol
LogP1.16
Rot. Bonds4

About (2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 124739271) has the molecular formula C18H23ClN2O6S and a molecular weight of 430.91 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID124739271
Molecular FormulaC18H23ClN2O6S
Molecular Weight430.91 g/mol
Exact Mass430.10
IUPAC Name(2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c(C)cc1Cl
InChIInChI=1S/C18H23ClN2O6S/c1-10-7-16(11(2)6-13(10)19)28(26,27)21-5-3-4-14(21)17(23)20-9-12(22)8-15(20)18(24)25/h6-7,12,14-15,22H,3-5,8-9H2,1-2H3,(H,24,25)/t12-,14-,15+/m1/s1
InChIKeySKRRVSPYGLAHOP-YUELXQCFSA-N
XLogP1.16
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
CID 124797707
(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 120606502
(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 24738114
1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-ol
CID 23853542
3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
CID 57436799
methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 2428916
(2S)-1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 120660352
1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237860
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
(2S)-1-[(2,5-dichloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 104727758
(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000802
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 124739271) is (2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is Cc1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2C[C@H](O)C[C@H]2C(=O)O)c(C)cc1Cl.
What is the InChIKey of (2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SKRRVSPYGLAHOP-YUELXQCFSA-N. The full InChI is InChI=1S/C18H23ClN2O6S/c1-10-7-16(11(2)6-13(10)19)28(26,27)21-5-3-4-14(21)17(23)20-9-12(22)8-15(20)18(24)25/h6-7,12,14-15,22H,3-5,8-9H2,1-2H3,(H,24,25)/t12-,14-,15+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 430.91 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124739271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).