1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea

C25H25ClN4O5S — CID 58442588

IUPAC1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea
SMILESCc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCc3ccco3)CC2)c1
InChIInChI=1S/C25H25ClN4O5S/c1-17-11-19(26)14-22(12-17)35-23-5-4-18(15-27)13-24(23)36(32,33)30-8-6-20(7-9-30)29-25(31)28-16-21-3-2-10-34-21/h2-5,10-14,20H,6-9,16H2,1H3,(H2,28,29,31)
InChIKeySKBVKCFWRVASTD-UHFFFAOYSA-N
MW529.02 g/mol
LogP4.56
Rot. Bonds7

About 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea

1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea (PubChem CID 58442588) has the molecular formula C25H25ClN4O5S and a molecular weight of 529.02 g/mol. Its IUPAC name is 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea
PubChem CID58442588
Molecular FormulaC25H25ClN4O5S
Molecular Weight529.02 g/mol
Exact Mass528.12
IUPAC Name1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea
SMILESCc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCc3ccco3)CC2)c1
InChIInChI=1S/C25H25ClN4O5S/c1-17-11-19(26)14-22(12-17)35-23-5-4-18(15-27)13-24(23)36(32,33)30-8-6-20(7-9-30)29-25(31)28-16-21-3-2-10-34-21/h2-5,10-14,20H,6-9,16H2,1H3,(H2,28,29,31)
InChIKeySKBVKCFWRVASTD-UHFFFAOYSA-N
XLogP4.56
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]morpholine-4-carboxamide
CID 53391438
1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea
CID 160997229
4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 68520131
4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 161012862
N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 53391437
1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea
CID 53390586
(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 59208284
[[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate
CID 87222314
1-(2,5-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 47090075
4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 59549125
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
(3S)-N-(furan-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1249721

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea?
The IUPAC name of 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea (CID 58442588) is 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea.
What is the SMILES notation for 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea?
The canonical SMILES for 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea is Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCC(NC(=O)NCc3ccco3)CC2)c1.
What is the InChIKey of 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea?
The InChIKey is SKBVKCFWRVASTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O5S/c1-17-11-19(26)14-22(12-17)35-23-5-4-18(15-27)13-24(23)36(32,33)30-8-6-20(7-9-30)29-25(31)28-16-21-3-2-10-34-21/h2-5,10-14,20H,6-9,16H2,1H3,(H2,28,29,31).
What are the key properties of 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea?
1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea has a molecular weight of 529.02 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea is sourced from PubChem (CID 58442588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).