(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

C24H29ClN2O5S — CID 26682208

IUPAC(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C24H29ClN2O5S/c1-31-18-9-11-22(32-2)19(16-18)21-7-6-14-27(21)24(28)17-8-10-20(25)23(15-17)33(29,30)26-12-4-3-5-13-26/h8-11,15-16,21H,3-7,12-14H2,1-2H3/t21-/m0/s1
InChIKeyRNBYYIPVZCXVBW-NRFANRHFSA-N
MW493.03 g/mol
LogP4.51
Rot. Bonds6

About (4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 26682208) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is (4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID26682208
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C24H29ClN2O5S/c1-31-18-9-11-22(32-2)19(16-18)21-7-6-14-27(21)24(28)17-8-10-20(25)23(15-17)33(29,30)26-12-4-3-5-13-26/h8-11,15-16,21H,3-7,12-14H2,1-2H3/t21-/m0/s1
InChIKeyRNBYYIPVZCXVBW-NRFANRHFSA-N
XLogP4.51
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

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1-[2-chloro-5-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
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CID 41328133
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
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(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
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4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 26682208) is (4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1.
What is the InChIKey of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is RNBYYIPVZCXVBW-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-31-18-9-11-22(32-2)19(16-18)21-7-6-14-27(21)24(28)17-8-10-20(25)23(15-17)33(29,30)26-12-4-3-5-13-26/h8-11,15-16,21H,3-7,12-14H2,1-2H3/t21-/m0/s1.
What are the key properties of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 493.03 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 26682208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).