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

C19H24N4O3S — CID 60589639

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCNc2ccccn2)cc1
InChIInChI=1S/C19H24N4O3S/c1-15-7-9-16(10-8-15)27(25,26)23-14-4-5-17(23)19(24)22-13-12-21-18-6-2-3-11-20-18/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,20,21)(H,22,24)/t17-/m0/s1
InChIKeyRJQSWFUTFKFNBG-KRWDZBQOSA-N
MW388.49 g/mol
LogP1.77
Rot. Bonds7

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

(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide (PubChem CID 60589639) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide
PubChem CID60589639
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCNc2ccccn2)cc1
InChIInChI=1S/C19H24N4O3S/c1-15-7-9-16(10-8-15)27(25,26)23-14-4-5-17(23)19(24)22-13-12-21-18-6-2-3-11-20-18/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,20,21)(H,22,24)/t17-/m0/s1
InChIKeyRJQSWFUTFKFNBG-KRWDZBQOSA-N
XLogP1.77
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 46652639
1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonyl-N-pyridin-2-ylpyrrolidine-2-carboxamide
CID 159988634
1-(benzenesulfonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119509273
(2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide
CID 2226544
(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
(2S)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 40696797
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24537150
N-[2-(1-adamantyl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2942238
1-(benzenesulfonyl)-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 42890844
dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium
CID 9284558
(2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43012791

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide (CID 60589639) is (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCNc2ccccn2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is RJQSWFUTFKFNBG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-15-7-9-16(10-8-15)27(25,26)23-14-4-5-17(23)19(24)22-13-12-21-18-6-2-3-11-20-18/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,20,21)(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 1.77, 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-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 60589639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).