(3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide

C21H25N5O4S — CID 51698449

IUPAC(3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CC(=O)N(C2CCCCC2)C1
InChIInChI=1S/C21H25N5O4S/c27-19-13-15(14-26(19)17-5-2-1-3-6-17)20(28)24-16-7-9-18(10-8-16)31(29,30)25-21-22-11-4-12-23-21/h4,7-12,15,17H,1-3,5-6,13-14H2,(H,24,28)(H,22,23,25)/t15-/m0/s1
InChIKeySNWPOWGIBAZLNI-HNNXBMFYSA-N
MW443.53 g/mol
LogP2.40
Rot. Bonds6

About (3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide

(3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 51698449) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is (3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID51698449
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name(3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CC(=O)N(C2CCCCC2)C1
InChIInChI=1S/C21H25N5O4S/c27-19-13-15(14-26(19)17-5-2-1-3-6-17)20(28)24-16-7-9-18(10-8-16)31(29,30)25-21-22-11-4-12-23-21/h4,7-12,15,17H,1-3,5-6,13-14H2,(H,24,28)(H,22,23,25)/t15-/m0/s1
InChIKeySNWPOWGIBAZLNI-HNNXBMFYSA-N
XLogP2.40
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17081418
(3S)-N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 7336952
(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 2266114
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 41032268
1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17120650
N-(4-acetamidophenyl)-1-cycloheptyl-5-oxopyrrolidine-3-carboxamide
CID 113185550
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 40783780
(3S)-1-cyclohexyl-N-[4-(dipropylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40830625
(3R)-1-cyclohexyl-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40596002
1-cyclopentyl-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55360189
(3R)-1-cyclopentyl-5-oxo-N-(4-phenylphenyl)pyrrolidine-3-carboxamide
CID 8571471
(3R)-1-cyclohexyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1084043

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide (CID 51698449) is (3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CC(=O)N(C2CCCCC2)C1.
What is the InChIKey of (3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is SNWPOWGIBAZLNI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c27-19-13-15(14-26(19)17-5-2-1-3-6-17)20(28)24-16-7-9-18(10-8-16)31(29,30)25-21-22-11-4-12-23-21/h4,7-12,15,17H,1-3,5-6,13-14H2,(H,24,28)(H,22,23,25)/t15-/m0/s1.
What are the key properties of (3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
(3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 51698449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).