(3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C17H23N5O3S — CID 120919251

IUPAC(3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCNS(=O)(=O)c1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1C
InChIInChI=1S/C17H23N5O3S/c1-11-4-5-13(6-16(11)26(24,25)18-2)21-17(23)15-9-19-8-14(15)12-7-20-22(3)10-12/h4-7,10,14-15,18-19H,8-9H2,1-3H3,(H,21,23)/t14-,15+/m1/s1
InChIKeyQGTLKJINWHLXFK-CABCVRRESA-N
MW377.47 g/mol
LogP0.58
Rot. Bonds5

About (3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120919251) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120919251
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name(3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCNS(=O)(=O)c1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1C
InChIInChI=1S/C17H23N5O3S/c1-11-4-5-13(6-16(11)26(24,25)18-2)21-17(23)15-9-19-8-14(15)12-7-20-22(3)10-12/h4-7,10,14-15,18-19H,8-9H2,1-3H3,(H,21,23)/t14-,15+/m1/s1
InChIKeyQGTLKJINWHLXFK-CABCVRRESA-N
XLogP0.58
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120919251) is (3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CNS(=O)(=O)c1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1C.
What is the InChIKey of (3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is QGTLKJINWHLXFK-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-11-4-5-13(6-16(11)26(24,25)18-2)21-17(23)15-9-19-8-14(15)12-7-20-22(3)10-12/h4-7,10,14-15,18-19H,8-9H2,1-3H3,(H,21,23)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120919251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).