(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide

C20H25N3O5S2 — CID 24537150

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H25N3O5S2/c1-15-4-8-18(9-5-15)30(27,28)23-14-2-3-19(23)20(24)22-13-12-16-6-10-17(11-7-16)29(21,25)26/h4-11,19H,2-3,12-14H2,1H3,(H,22,24)(H2,21,25,26)/t19-/m0/s1
InChIKeyBCROLMIJLQELAP-IBGZPJMESA-N
MW451.57 g/mol
LogP1.15
Rot. Bonds7

About (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 24537150) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID24537150
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H25N3O5S2/c1-15-4-8-18(9-5-15)30(27,28)23-14-2-3-19(23)20(24)22-13-12-16-6-10-17(11-7-16)29(21,25)26/h4-11,19H,2-3,12-14H2,1H3,(H,22,24)(H2,21,25,26)/t19-/m0/s1
InChIKeyBCROLMIJLQELAP-IBGZPJMESA-N
XLogP1.15
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 26644505
(2R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1442033
(2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 37269038
(2S)-1-(4-methylphenyl)sulfonyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 46652639
(2S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592755
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
(2S)-N-[2-[ethyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592948
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 20862287
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
N-[2-(1-adamantyl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2942238
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 9465319

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 24537150) is (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is BCROLMIJLQELAP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-15-4-8-18(9-5-15)30(27,28)23-14-2-3-19(23)20(24)22-13-12-16-6-10-17(11-7-16)29(21,25)26/h4-11,19H,2-3,12-14H2,1H3,(H,22,24)(H2,21,25,26)/t19-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24537150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).