[4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone

C26H37N3O3S — CID 20958540

IUPAC[4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C26H37N3O3S/c1-19-10-14-28(15-11-19)26(30)24-20(2)27(4)21(3)25(24)33(31,32)29-16-12-23(13-17-29)18-22-8-6-5-7-9-22/h5-9,19,23H,10-18H2,1-4H3
InChIKeyRHBBBGXOEBCQDZ-UHFFFAOYSA-N
MW471.67 g/mol
LogP4.16
Rot. Bonds5

About [4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone

[4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 20958540) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is [4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID20958540
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name[4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C26H37N3O3S/c1-19-10-14-28(15-11-19)26(30)24-20(2)27(4)21(3)25(24)33(31,32)29-16-12-23(13-17-29)18-22-8-6-5-7-9-22/h5-9,19,23H,10-18H2,1-4H3
InChIKeyRHBBBGXOEBCQDZ-UHFFFAOYSA-N
XLogP4.16
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,5-trimethyl-4-(4-methylpiperidine-1-carbonyl)-N-(2-phenylethyl)pyrrole-3-sulfonamide
CID 20958535
azepan-1-yl-[1,2,5-trimethyl-4-(4-phenylpiperazin-1-yl)sulfonylpyrrol-3-yl]methanone
CID 20945653
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
N-[(2-ethoxyphenyl)methyl]-1,2,5-trimethyl-4-(4-methylpiperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20958573
azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone
CID 20945680
4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride
CID 21138810
(3S,5S)-1-(4-benzylpiperidin-1-yl)sulfonyl-3,5-dimethylpiperidine
CID 39977519
(4-benzylpiperidin-1-yl)-[1-(2,6-dichlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 26590906
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
1-(4-benzylpiperidin-1-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 108506992
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
ethyl 4-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094717

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone (CID 20958540) is [4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone is Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(C)n1C.
What is the InChIKey of [4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is RHBBBGXOEBCQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-19-10-14-28(15-11-19)26(30)24-20(2)27(4)21(3)25(24)33(31,32)29-16-12-23(13-17-29)18-22-8-6-5-7-9-22/h5-9,19,23H,10-18H2,1-4H3.
What are the key properties of [4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone?
[4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 471.67 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 20958540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).