(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide

C23H29N3O3S — CID 25408726

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-18-7-13-21(14-8-18)30(28,29)26-17-5-6-22(26)23(27)24-19-9-11-20(12-10-19)25-15-3-2-4-16-25/h7-14,22H,2-6,15-17H2,1H3,(H,24,27)/t22-/m0/s1
InChIKeyGHBJLDOKHBIGQK-QFIPXVFZSA-N
MW427.57 g/mol
LogP3.78
Rot. Bonds5

About (2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide

(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide (PubChem CID 25408726) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
PubChem CID25408726
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-18-7-13-21(14-8-18)30(28,29)26-17-5-6-22(26)23(27)24-19-9-11-20(12-10-19)25-15-3-2-4-16-25/h7-14,22H,2-6,15-17H2,1H3,(H,24,27)/t22-/m0/s1
InChIKeyGHBJLDOKHBIGQK-QFIPXVFZSA-N
XLogP3.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138
(2S)-1-(4-methylphenyl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 32947927
N-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 4534701
1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55335881
(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 42486342
1-(4-acetylphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-2-carboxamide
CID 55359494
(2S)-N-[4-[methoxy(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55943643
(2S)-N-(1,3-dioxoisoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894563

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide (CID 25408726) is (2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is GHBJLDOKHBIGQK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-18-7-13-21(14-8-18)30(28,29)26-17-5-6-22(26)23(27)24-19-9-11-20(12-10-19)25-15-3-2-4-16-25/h7-14,22H,2-6,15-17H2,1H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25408726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).