(4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone

C24H28N2O4S — CID 55957097

IUPAC(4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C24H28N2O4S/c1-18-4-6-19(7-5-18)23(27)20-12-16-25(17-13-20)24(28)21-8-10-22(11-9-21)31(29,30)26-14-2-3-15-26/h4-11,20H,2-3,12-17H2,1H3
InChIKeyXTRIRQXDDFZJAC-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.51
Rot. Bonds5

About (4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone

(4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone (PubChem CID 55957097) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone
PubChem CID55957097
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C24H28N2O4S/c1-18-4-6-19(7-5-18)23(27)20-12-16-25(17-13-20)24(28)21-8-10-22(11-9-21)31(29,30)26-14-2-3-15-26/h4-11,20H,2-3,12-17H2,1H3
InChIKeyXTRIRQXDDFZJAC-UHFFFAOYSA-N
XLogP3.51
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
(4-methylsulfonylpiperidin-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90585194
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 43920450
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 60505605

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone?
The IUPAC name of (4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone (CID 55957097) is (4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone is Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone?
The InChIKey is XTRIRQXDDFZJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-18-4-6-19(7-5-18)23(27)20-12-16-25(17-13-20)24(28)21-8-10-22(11-9-21)31(29,30)26-14-2-3-15-26/h4-11,20H,2-3,12-17H2,1H3.
What are the key properties of (4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone?
(4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone has a molecular weight of 440.57 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 55957097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).