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

C19H22FN3O5S2 — CID 26644505

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FN3O5S2/c20-15-5-9-17(10-6-15)30(27,28)23-13-1-2-18(23)19(24)22-12-11-14-3-7-16(8-4-14)29(21,25)26/h3-10,18H,1-2,11-13H2,(H,22,24)(H2,21,25,26)/t18-/m0/s1
InChIKeyKADJZBRSXWEOJF-SFHVURJKSA-N
MW455.53 g/mol
LogP0.99
Rot. Bonds7

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

(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 26644505) has the molecular formula C19H22FN3O5S2 and a molecular weight of 455.53 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID26644505
Molecular FormulaC19H22FN3O5S2
Molecular Weight455.53 g/mol
Exact Mass455.10
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FN3O5S2/c20-15-5-9-17(10-6-15)30(27,28)23-13-1-2-18(23)19(24)22-12-11-14-3-7-16(8-4-14)29(21,25)26/h3-10,18H,1-2,11-13H2,(H,22,24)(H2,21,25,26)/t18-/m0/s1
InChIKeyKADJZBRSXWEOJF-SFHVURJKSA-N
XLogP0.99
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24537150
(2R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1442033
N-[2-(4-fluorophenyl)ethyl]-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24639477
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 30805011
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
(2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40896373
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 20862287
(2S)-N-(2-benzylsulfanylethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9490325
N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 91833132
1-(4-fluorophenyl)sulfonyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 18150496

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 26644505) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide is NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is KADJZBRSXWEOJF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22FN3O5S2/c20-15-5-9-17(10-6-15)30(27,28)23-13-1-2-18(23)19(24)22-12-11-14-3-7-16(8-4-14)29(21,25)26/h3-10,18H,1-2,11-13H2,(H,22,24)(H2,21,25,26)/t18-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 26644505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).