3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea

C25H27ClN4O3S — CID 86273593

IUPAC3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea
SMILESCCc1ccc(S(=O)(=O)N2CCC(N(C(=O)Nc3ccccc3Cl)c3ccccn3)CC2)cc1
InChIInChI=1S/C25H27ClN4O3S/c1-2-19-10-12-21(13-11-19)34(32,33)29-17-14-20(15-18-29)30(24-9-5-6-16-27-24)25(31)28-23-8-4-3-7-22(23)26/h3-13,16,20H,2,14-15,17-18H2,1H3,(H,28,31)
InChIKeyHBJLAPUIGPSUGP-UHFFFAOYSA-N
MW499.04 g/mol
LogP5.19
Rot. Bonds6

About 3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea

3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea (PubChem CID 86273593) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea
PubChem CID86273593
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea
SMILESCCc1ccc(S(=O)(=O)N2CCC(N(C(=O)Nc3ccccc3Cl)c3ccccn3)CC2)cc1
InChIInChI=1S/C25H27ClN4O3S/c1-2-19-10-12-21(13-11-19)34(32,33)29-17-14-20(15-18-29)30(24-9-5-6-16-27-24)25(31)28-23-8-4-3-7-22(23)26/h3-13,16,20H,2,14-15,17-18H2,1H3,(H,28,31)
InChIKeyHBJLAPUIGPSUGP-UHFFFAOYSA-N
XLogP5.19
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea
CID 123629786
1-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea
CID 86273592
2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane
CID 144728770
N-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075573
1-(4-ethylphenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 87032919
2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-[6-(hydroxymethyl)-2-pyridinyl]benzenesulfonamide;2-chloro-N-[6-(hydroxymethyl)-2-pyridinyl]-N-piperidin-4-ylbenzenesulfonamide;4-ethylbenzenesulfonyl chloride
CID 159074617
N-(2-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027092
1-(4-ethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 113004556
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 26187503
1-(4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 55133087
N-[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]methyl]-2-phenylethanamine
CID 11315184
N-(4-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327593

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea?
The IUPAC name of 3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea (CID 86273593) is 3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea?
The canonical SMILES for 3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea is CCc1ccc(S(=O)(=O)N2CCC(N(C(=O)Nc3ccccc3Cl)c3ccccn3)CC2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea?
The InChIKey is HBJLAPUIGPSUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-2-19-10-12-21(13-11-19)34(32,33)29-17-14-20(15-18-29)30(24-9-5-6-16-27-24)25(31)28-23-8-4-3-7-22(23)26/h3-13,16,20H,2,14-15,17-18H2,1H3,(H,28,31).
What are the key properties of 3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea?
3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea has a molecular weight of 499.04 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea is sourced from PubChem (CID 86273593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).