(3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide

C19H23N3O3S — CID 91912832

IUPAC(3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide
SMILESCCc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)C[C@H]2c2ccncc2)c1
InChIInChI=1S/C19H23N3O3S/c1-3-14-5-4-6-16(11-14)21-19(23)18-13-22(26(2,24)25)12-17(18)15-7-9-20-10-8-15/h4-11,17-18H,3,12-13H2,1-2H3,(H,21,23)/t17-,18+/m0/s1
InChIKeyMFZZGOBNWASVPG-ZWKOTPCHSA-N
MW373.48 g/mol
LogP2.26
Rot. Bonds5

About (3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide

(3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide (PubChem CID 91912832) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide
PubChem CID91912832
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name(3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide
SMILESCCc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)C[C@H]2c2ccncc2)c1
InChIInChI=1S/C19H23N3O3S/c1-3-14-5-4-6-16(11-14)21-19(23)18-13-22(26(2,24)25)12-17(18)15-7-9-20-10-8-15/h4-11,17-18H,3,12-13H2,1-2H3,(H,21,23)/t17-,18+/m0/s1
InChIKeyMFZZGOBNWASVPG-ZWKOTPCHSA-N
XLogP2.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-(3-methylphenyl)-4-pyridin-4-ylpyrrolidine-3-carboxamide
CID 156611571
2-[(3-ethylphenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390366
N-(3-ethylphenyl)-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384741
N-[3-(ethylaminomethyl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 119438350
cis-(1R,2S)-2-[(3-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 844851
N-(3-ethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810884
trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide
CID 98156017
(3S,4R)-1-benzyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 156839438
2-methyl-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 56823788
3-[3-[[(2R,3R)-2-pyridin-4-yloxolane-3-carbonyl]amino]phenyl]propanoic acid
CID 138045892
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 31069432
1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 83290659

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide (CID 91912832) is (3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide is CCc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)C[C@H]2c2ccncc2)c1.
What is the InChIKey of (3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide?
The InChIKey is MFZZGOBNWASVPG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-3-14-5-4-6-16(11-14)21-19(23)18-13-22(26(2,24)25)12-17(18)15-7-9-20-10-8-15/h4-11,17-18H,3,12-13H2,1-2H3,(H,21,23)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide?
(3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-ethylphenyl)-1-methylsulfonyl-4-pyridin-4-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 91912832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).