1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea

C23H19ClN2O4S — CID 57391244

IUPAC1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C23H19ClN2O4S/c1-16-10-13-18(14-11-16)31(29,30)26-23(28)25-21-9-5-3-7-19(21)22(27)15-12-17-6-2-4-8-20(17)24/h2-15H,1H3,(H2,25,26,28)/b15-12+
InChIKeyFDQBKKMMPNBCOY-NTCAYCPXSA-N
MW454.94 g/mol
LogP5.05
Rot. Bonds6

About 1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea

1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 57391244) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is 1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID57391244
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C23H19ClN2O4S/c1-16-10-13-18(14-11-16)31(29,30)26-23(28)25-21-9-5-3-7-19(21)22(27)15-12-17-6-2-4-8-20(17)24/h2-15H,1H3,(H2,25,26,28)/b15-12+
InChIKeyFDQBKKMMPNBCOY-NTCAYCPXSA-N
XLogP5.05
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.05
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-[2-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 138617489
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564926
1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 16734960
4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 11742969
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
CID 139645074
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 692627
(E)-3-(2-chlorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 692554

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea (CID 57391244) is 1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of 1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is FDQBKKMMPNBCOY-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c1-16-10-13-18(14-11-16)31(29,30)26-23(28)25-21-9-5-3-7-19(21)22(27)15-12-17-6-2-4-8-20(17)24/h2-15H,1H3,(H2,25,26,28)/b15-12+.
What are the key properties of 1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 454.94 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 57391244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).