1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone

C18H26N2O4S — CID 71809864

IUPAC1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCC3CO)CC2)cc1
InChIInChI=1S/C18H26N2O4S/c1-14(22)15-4-6-18(7-5-15)25(23,24)19-11-8-16(9-12-19)20-10-2-3-17(20)13-21/h4-7,16-17,21H,2-3,8-13H2,1H3
InChIKeyIKQGICYTYZQERL-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.50
Rot. Bonds5

About 1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 71809864) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID71809864
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCC3CO)CC2)cc1
InChIInChI=1S/C18H26N2O4S/c1-14(22)15-4-6-18(7-5-15)25(23,24)19-11-8-16(9-12-19)20-10-2-3-17(20)13-21/h4-7,16-17,21H,2-3,8-13H2,1H3
InChIKeyIKQGICYTYZQERL-UHFFFAOYSA-N
XLogP1.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]pyrrolidin-2-yl]methanol
CID 71809863
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
CID 11417406
3-[1-(4-acetylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157176
1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone
CID 124856123
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 8642621
1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 137480244
4-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-N-methylbenzamide
CID 60958439
1-(4-acetylphenyl)sulfonyl-N-[(2R)-3-hydroxy-2-methylpropyl]piperidine-4-carboxamide
CID 97087231
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone (CID 71809864) is 1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCC3CO)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is IKQGICYTYZQERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-14(22)15-4-6-18(7-5-15)25(23,24)19-11-8-16(9-12-19)20-10-2-3-17(20)13-21/h4-7,16-17,21H,2-3,8-13H2,1H3.
What are the key properties of 1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 366.48 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 71809864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).