5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid

C13H18ClN3O5S — CID 134707159

IUPAC5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)C[C@H]1O
InChIInChI=1S/C13H18ClN3O5S/c1-16(2)23(21,22)7-9-5-17(6-11(9)18)12-10(14)3-8(4-15-12)13(19)20/h3-4,9,11,18H,5-7H2,1-2H3,(H,19,20)/t9-,11+/m0/s1
InChIKeyIBZIZGLUYFHHIB-GXSJLCMTSA-N
MW363.82 g/mol
LogP0.12
Rot. Bonds5

About 5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 134707159) has the molecular formula C13H18ClN3O5S and a molecular weight of 363.82 g/mol. Its IUPAC name is 5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID134707159
Molecular FormulaC13H18ClN3O5S
Molecular Weight363.82 g/mol
Exact Mass363.07
IUPAC Name5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)C[C@H]1O
InChIInChI=1S/C13H18ClN3O5S/c1-16(2)23(21,22)7-9-5-17(6-11(9)18)12-10(14)3-8(4-15-12)13(19)20/h3-4,9,11,18H,5-7H2,1-2H3,(H,19,20)/t9-,11+/m0/s1
InChIKeyIBZIZGLUYFHHIB-GXSJLCMTSA-N
XLogP0.12
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 134707159) is 5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid is CN(C)S(=O)(=O)C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)C[C@H]1O.
What is the InChIKey of 5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IBZIZGLUYFHHIB-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H18ClN3O5S/c1-16(2)23(21,22)7-9-5-17(6-11(9)18)12-10(14)3-8(4-15-12)13(19)20/h3-4,9,11,18H,5-7H2,1-2H3,(H,19,20)/t9-,11+/m0/s1.
What are the key properties of 5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 363.82 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134707159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).