(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C24H30N4O5S — CID 51049673

IUPAC(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccccn2)cc1C
InChIInChI=1S/C24H30N4O5S/c1-17-15-19(10-11-22(17)33-2)34(31,32)28-14-6-9-21(28)24(30)27-13-5-8-20(27)23(29)26-16-18-7-3-4-12-25-18/h3-4,7,10-12,15,20-21H,5-6,8-9,13-14,16H2,1-2H3,(H,26,29)/t20-,21-/m0/s1
InChIKeyIKWSZCMELWXABD-SFTDATJTSA-N
MW486.59 g/mol
LogP1.86
Rot. Bonds7

About (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 51049673) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID51049673
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccccn2)cc1C
InChIInChI=1S/C24H30N4O5S/c1-17-15-19(10-11-22(17)33-2)34(31,32)28-14-6-9-21(28)24(30)27-13-5-8-20(27)23(29)26-16-18-7-3-4-12-25-18/h3-4,7,10-12,15,20-21H,5-6,8-9,13-14,16H2,1-2H3,(H,26,29)/t20-,21-/m0/s1
InChIKeyIKWSZCMELWXABD-SFTDATJTSA-N
XLogP1.86
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 41092805
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
(2S)-1-(4-methylphenyl)sulfonyl-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 46652639
1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 108802609
(2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
CID 53300637
1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 24672059
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401
(2S)-1-[5-(3,4-dimethylphenyl)-1,2-oxazole-3-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 93140596
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 108789725
(2S)-N-benzyl-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286174
(2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55939570

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 51049673) is (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccccn2)cc1C.
What is the InChIKey of (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is IKWSZCMELWXABD-SFTDATJTSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-17-15-19(10-11-22(17)33-2)34(31,32)28-14-6-9-21(28)24(30)27-13-5-8-20(27)23(29)26-16-18-7-3-4-12-25-18/h3-4,7,10-12,15,20-21H,5-6,8-9,13-14,16H2,1-2H3,(H,26,29)/t20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 486.59 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51049673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).