(3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide

C22H27FN2O4S — CID 129428725

IUPAC(3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4S/c1-3-4-13-24-22(26)21-15-25(14-20(21)16-5-7-17(23)8-6-16)30(27,28)19-11-9-18(29-2)10-12-19/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,24,26)/t20-,21-/m0/s1
InChIKeyFENGBIFXLJOHKQ-SFTDATJTSA-N
MW434.53 g/mol
LogP3.15
Rot. Bonds8

About (3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide

(3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 129428725) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is (3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide
PubChem CID129428725
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name(3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H27FN2O4S/c1-3-4-13-24-22(26)21-15-25(14-20(21)16-5-7-17(23)8-6-16)30(27,28)19-11-9-18(29-2)10-12-19/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,24,26)/t20-,21-/m0/s1
InChIKeyFENGBIFXLJOHKQ-SFTDATJTSA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 129428785
N-butyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2188546
1-(benzenesulfonyl)-4-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42826803
1-(4-methoxyphenyl)sulfonyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42680456
(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151567
4-(4-methoxyphenyl)-1-propanoyl-N-propylpyrrolidine-3-carboxamide
CID 42825864
2-N-butyl-1-N-[(4-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109131241
(3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154574
trans-(1S,2S)-N-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 95326959
(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93151637
(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151579
4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90406929

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide (CID 129428725) is (3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide is CCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is FENGBIFXLJOHKQ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-3-4-13-24-22(26)21-15-25(14-20(21)16-5-7-17(23)8-6-16)30(27,28)19-11-9-18(29-2)10-12-19/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,24,26)/t20-,21-/m0/s1.
What are the key properties of (3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide?
(3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 129428725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).