(2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C23H31N3O3S — CID 37269038

IUPAC(2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H31N3O3S/c1-18-8-14-21(15-9-18)30(28,29)26-17-5-7-22(26)23(27)24-16-4-6-19-10-12-20(13-11-19)25(2)3/h8-15,22H,4-7,16-17H2,1-3H3,(H,24,27)/t22-/m0/s1
InChIKeyUBNHUNNJZYRFAI-QFIPXVFZSA-N
MW429.59 g/mol
LogP2.96
Rot. Bonds8

About (2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 37269038) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID37269038
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H31N3O3S/c1-18-8-14-21(15-9-18)30(28,29)26-17-5-7-22(26)23(27)24-16-4-6-19-10-12-20(13-11-19)25(2)3/h8-15,22H,4-7,16-17H2,1-3H3,(H,24,27)/t22-/m0/s1
InChIKeyUBNHUNNJZYRFAI-QFIPXVFZSA-N
XLogP2.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24537150
(2S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592755
(2S)-N-[2-[ethyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592948
(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067
N-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 4534701
(2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43012791
(2R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1442033
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
(2R)-1-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide
CID 8794951
(2S)-1-naphthalen-2-ylsulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8779741
N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 86973039
(2S)-1-(4-methylphenyl)sulfonyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 46652639

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 37269038) is (2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCCc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is UBNHUNNJZYRFAI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-18-8-14-21(15-9-18)30(28,29)26-17-5-7-22(26)23(27)24-16-4-6-19-10-12-20(13-11-19)25(2)3/h8-15,22H,4-7,16-17H2,1-3H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 37269038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).