(3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol

C11H15ClN2O4S — CID 107213252

IUPAC(3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
SMILESCc1cc(Cl)c(N)cc1S(=O)(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H15ClN2O4S/c1-6-2-7(12)8(13)3-11(6)19(17,18)14-4-9(15)10(16)5-14/h2-3,9-10,15-16H,4-5,13H2,1H3/t9-,10+
InChIKeyGTIDBVHGBPTWAY-AOOOYVTPSA-N
MW306.77 g/mol
LogP-0.04
Rot. Bonds2

About (3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol

(3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol (PubChem CID 107213252) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is (3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
PubChem CID107213252
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name(3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
SMILESCc1cc(Cl)c(N)cc1S(=O)(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H15ClN2O4S/c1-6-2-7(12)8(13)3-11(6)19(17,18)14-4-9(15)10(16)5-14/h2-3,9-10,15-16H,4-5,13H2,1H3/t9-,10+
InChIKeyGTIDBVHGBPTWAY-AOOOYVTPSA-N
XLogP-0.04
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 107213866
1-(5-amino-4-chloro-2-methylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
CID 107213068
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-ol
CID 23853542
(3R,4S)-1-(5-amino-3-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 107213219
(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
1-(3-amino-5-chloro-2-methylphenyl)sulfonylazetidin-3-ol
CID 107212153
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
(3R)-1-(5-amino-4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212055
1-(2,5-dichlorophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672458
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoro-4-methylaniline
CID 104957721
1-[1-(5-amino-2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835228

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol (CID 107213252) is (3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol is Cc1cc(Cl)c(N)cc1S(=O)(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol?
The InChIKey is GTIDBVHGBPTWAY-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-6-2-7(12)8(13)3-11(6)19(17,18)14-4-9(15)10(16)5-14/h2-3,9-10,15-16H,4-5,13H2,1H3/t9-,10+.
What are the key properties of (3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol?
(3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol has a molecular weight of 306.77 g/mol, XLogP of -0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-amino-4-chloro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol is sourced from PubChem (CID 107213252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).