1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine

C25H30N2O2S — CID 46086956

IUPAC1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(Cc3ccc(-n4cccc4)cc3)CC2)cc1
InChIInChI=1S/C25H30N2O2S/c1-20(2)23-7-11-25(12-8-23)30(28,29)27-17-13-22(14-18-27)19-21-5-9-24(10-6-21)26-15-3-4-16-26/h3-12,15-16,20,22H,13-14,17-19H2,1-2H3
InChIKeyPBVDHISKXAHJFH-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.24
Rot. Bonds6

About 1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine

1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine (PubChem CID 46086956) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine
PubChem CID46086956
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(Cc3ccc(-n4cccc4)cc3)CC2)cc1
InChIInChI=1S/C25H30N2O2S/c1-20(2)23-7-11-25(12-8-23)30(28,29)27-17-13-22(14-18-27)19-21-5-9-24(10-6-21)26-15-3-4-16-26/h3-12,15-16,20,22H,13-14,17-19H2,1-2H3
InChIKeyPBVDHISKXAHJFH-UHFFFAOYSA-N
XLogP5.24
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide
CID 171908264
1-[2-(4-fluorophenyl)ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113074289
(3R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-3-amine
CID 94340425
(4-hydroxypiperidin-1-yl)-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 134014788
1-(1-cyclopropylethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 110708840
3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one
CID 46086793
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
CID 11417406
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932639
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
1-(4-propan-2-ylphenyl)sulfonylazetidin-3-amine
CID 65244701
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine?
The IUPAC name of 1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine (CID 46086956) is 1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine?
The canonical SMILES for 1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine is CC(C)c1ccc(S(=O)(=O)N2CCC(Cc3ccc(-n4cccc4)cc3)CC2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine?
The InChIKey is PBVDHISKXAHJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-20(2)23-7-11-25(12-8-23)30(28,29)27-17-13-22(14-18-27)19-21-5-9-24(10-6-21)26-15-3-4-16-26/h3-12,15-16,20,22H,13-14,17-19H2,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine?
1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine has a molecular weight of 422.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine is sourced from PubChem (CID 46086956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).