[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone

C21H27N3O5S — CID 45351553

IUPAC[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)c1
InChIInChI=1S/C21H27N3O5S/c1-28-15-7-8-20(29-2)17(12-15)19-6-5-11-24(19)21(25)18-13-16(14-22-18)30(26,27)23-9-3-4-10-23/h7-8,12-14,19,22H,3-6,9-11H2,1-2H3
InChIKeyVOKSGOYUDKBWSP-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.79
Rot. Bonds6

About [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone

[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone (PubChem CID 45351553) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
PubChem CID45351553
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)c1
InChIInChI=1S/C21H27N3O5S/c1-28-15-7-8-20(29-2)17(12-15)19-6-5-11-24(19)21(25)18-13-16(14-22-18)30(26,27)23-9-3-4-10-23/h7-8,12-14,19,22H,3-6,9-11H2,1-2H3
InChIKeyVOKSGOYUDKBWSP-UHFFFAOYSA-N
XLogP2.79
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 46421436
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 26682208
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 55388919
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 55415520
N-(4-methoxyphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 22551854
N-(3,5-dimethoxyphenyl)-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106093
1-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 47013445
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498568
[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498564
(5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 45354604
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41328131
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone (CID 45351553) is [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone is COc1ccc(OC)c(C2CCCN2C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone?
The InChIKey is VOKSGOYUDKBWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-28-15-7-8-20(29-2)17(12-15)19-6-5-11-24(19)21(25)18-13-16(14-22-18)30(26,27)23-9-3-4-10-23/h7-8,12-14,19,22H,3-6,9-11H2,1-2H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone?
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone has a molecular weight of 433.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 45351553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).