1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea

C18H27N3O5S — CID 45106429

IUPAC1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea
SMILESCOc1ccc(S(=O)(=O)N2CCC(NC(=O)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C18H27N3O5S/c1-25-15-4-6-17(7-5-15)27(23,24)21-10-8-14(9-11-21)20-18(22)19-13-16-3-2-12-26-16/h4-7,14,16H,2-3,8-13H2,1H3,(H2,19,20,22)
InChIKeyGUTKLXIRNQYIHC-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.33
Rot. Bonds6

About 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea

1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 45106429) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea
PubChem CID45106429
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea
SMILESCOc1ccc(S(=O)(=O)N2CCC(NC(=O)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C18H27N3O5S/c1-25-15-4-6-17(7-5-15)27(23,24)21-10-8-14(9-11-21)20-18(22)19-13-16-3-2-12-26-16/h4-7,14,16H,2-3,8-13H2,1H3,(H2,19,20,22)
InChIKeyGUTKLXIRNQYIHC-UHFFFAOYSA-N
XLogP1.33
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
CID 100656018
oxolan-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557079
2-methoxy-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108562538
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylsulfonylbenzamide
CID 41171707
1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 7445179
1-(4-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 6473156
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylpentanamide
CID 25465668
1-cyclopropyl-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 129365048
(2R)-2-[(4-methoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7453365
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7918875
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46294822
4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7436349

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea (CID 45106429) is 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea is COc1ccc(S(=O)(=O)N2CCC(NC(=O)NCC3CCCO3)CC2)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is GUTKLXIRNQYIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-25-15-4-6-17(7-5-15)27(23,24)21-10-8-14(9-11-21)20-18(22)19-13-16-3-2-12-26-16/h4-7,14,16H,2-3,8-13H2,1H3,(H2,19,20,22).
What are the key properties of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea?
1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 397.50 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 45106429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).