1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea

C22H22Cl2N4O4S — CID 53390586

IUPAC1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea
SMILES[2H]c1c([2H])c(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(NC(=O)NCC=C)CC2)c([2H])c1C#N
InChIInChI=1S/C22H22Cl2N4O4S/c1-2-7-26-22(29)27-18-5-8-28(9-6-18)33(30,31)21-10-15(14-25)3-4-20(21)32-19-12-16(23)11-17(24)13-19/h2-4,10-13,18H,1,5-9H2,(H2,26,27,29)/i3D,4D,10D
InChIKeyCOGUJEVYQWRFQK-OLFMETMTSA-N
MW512.43 g/mol
LogP4.30
Rot. Bonds7

About 1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea

1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea (PubChem CID 53390586) has the molecular formula C22H22Cl2N4O4S and a molecular weight of 512.43 g/mol. Its IUPAC name is 1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea
PubChem CID53390586
Molecular FormulaC22H22Cl2N4O4S
Molecular Weight512.43 g/mol
Exact Mass511.09
IUPAC Name1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea
SMILES[2H]c1c([2H])c(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(NC(=O)NCC=C)CC2)c([2H])c1C#N
InChIInChI=1S/C22H22Cl2N4O4S/c1-2-7-26-22(29)27-18-5-8-28(9-6-18)33(30,31)21-10-15(14-25)3-4-20(21)32-19-12-16(23)11-17(24)13-19/h2-4,10-13,18H,1,5-9H2,(H2,26,27,29)/i3D,4D,10D
InChIKeyCOGUJEVYQWRFQK-OLFMETMTSA-N
XLogP4.30
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea
CID 58442588
N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]morpholine-4-carboxamide
CID 53391438
4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 68520131
(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 59208284
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
1-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 3157088
N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 53391437
[[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate
CID 87222314
1-cyclooctyl-3-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]urea;methane
CID 173136289
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 69341796

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea (CID 53390586) is 1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea is [2H]c1c([2H])c(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(NC(=O)NCC=C)CC2)c([2H])c1C#N.
What is the InChIKey of 1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea?
The InChIKey is COGUJEVYQWRFQK-OLFMETMTSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4S/c1-2-7-26-22(29)27-18-5-8-28(9-6-18)33(30,31)21-10-15(14-25)3-4-20(21)32-19-12-16(23)11-17(24)13-19/h2-4,10-13,18H,1,5-9H2,(H2,26,27,29)/i3D,4D,10D.
What are the key properties of 1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea?
1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea has a molecular weight of 512.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea is sourced from PubChem (CID 53390586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).