1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea

C22H16ClFN2O4S — CID 16734957

IUPAC1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClFN2O4S/c23-17-6-12-20(13-7-17)31(29,30)26-22(28)25-19-10-4-16(5-11-19)21(27)14-3-15-1-8-18(24)9-2-15/h1-14H,(H2,25,26,28)/b14-3+
InChIKeyKCYRRUIZQICGEM-LZWSPWQCSA-N
MW458.90 g/mol
LogP4.89
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea

1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea (PubChem CID 16734957) has the molecular formula C22H16ClFN2O4S and a molecular weight of 458.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea
PubChem CID16734957
Molecular FormulaC22H16ClFN2O4S
Molecular Weight458.90 g/mol
Exact Mass458.05
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClFN2O4S/c23-17-6-12-20(13-7-17)31(29,30)26-22(28)25-19-10-4-16(5-11-19)21(27)14-3-15-1-8-18(24)9-2-15/h1-14H,(H2,25,26,28)/b14-3+
InChIKeyKCYRRUIZQICGEM-LZWSPWQCSA-N
XLogP4.89
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea
CID 16734964
1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 16734960
1-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 11176351
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
(2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate
CID 7811833
(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10948254
4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide
CID 177378529
1-(4-chlorophenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 134114974
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
4-chloro-N-[4-(4-fluorobenzoyl)phenyl]benzenesulfonamide
CID 1375859
(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 45028715
N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 171380663

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea (CID 16734957) is 1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea is O=C(Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea?
The InChIKey is KCYRRUIZQICGEM-LZWSPWQCSA-N. The full InChI is InChI=1S/C22H16ClFN2O4S/c23-17-6-12-20(13-7-17)31(29,30)26-22(28)25-19-10-4-16(5-11-19)21(27)14-3-15-1-8-18(24)9-2-15/h1-14H,(H2,25,26,28)/b14-3+.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea?
1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea has a molecular weight of 458.90 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea is sourced from PubChem (CID 16734957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).