4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C26H29N3O6S — CID 42682063

IUPAC4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccnc3)C(c3ccc(OC)cc3OC)C2)cc1
InChIInChI=1S/C26H29N3O6S/c1-33-19-6-9-21(10-7-19)36(31,32)29-16-23(22-11-8-20(34-2)13-25(22)35-3)24(17-29)26(30)28-15-18-5-4-12-27-14-18/h4-14,23-24H,15-17H2,1-3H3,(H,28,30)
InChIKeyQOZGIGZANILJAI-UHFFFAOYSA-N
MW511.60 g/mol
LogP2.83
Rot. Bonds9

About 4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 42682063) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID42682063
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC Name4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccnc3)C(c3ccc(OC)cc3OC)C2)cc1
InChIInChI=1S/C26H29N3O6S/c1-33-19-6-9-21(10-7-19)36(31,32)29-16-23(22-11-8-20(34-2)13-25(22)35-3)24(17-29)26(30)28-15-18-5-4-12-27-14-18/h4-14,23-24H,15-17H2,1-3H3,(H,28,30)
InChIKeyQOZGIGZANILJAI-UHFFFAOYSA-N
XLogP2.83
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42680456
1-(benzenesulfonyl)-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681897
(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 129428785
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 1081627
(3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154574
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137034
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 7420377
1-benzoyl-N-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681657
1-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137105
1-benzoyl-4-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42681375
(3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 93152793
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
CID 98627042

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 42682063) is 4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccnc3)C(c3ccc(OC)cc3OC)C2)cc1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is QOZGIGZANILJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-33-19-6-9-21(10-7-19)36(31,32)29-16-23(22-11-8-20(34-2)13-25(22)35-3)24(17-29)26(30)28-15-18-5-4-12-27-14-18/h4-14,23-24H,15-17H2,1-3H3,(H,28,30).
What are the key properties of 4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42682063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).