1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea

C23H20N2O4S — CID 16734960

IUPAC1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C23H20N2O4S/c1-17-7-14-21(15-8-17)30(28,29)25-23(27)24-20-12-10-19(11-13-20)22(26)16-9-18-5-3-2-4-6-18/h2-16H,1H3,(H2,24,25,27)/b16-9+
InChIKeyVTVJEBBLBMYVBC-CXUHLZMHSA-N
MW420.49 g/mol
LogP4.40
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea

1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea (PubChem CID 16734960) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
PubChem CID16734960
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C23H20N2O4S/c1-17-7-14-21(15-8-17)30(28,29)25-23(27)24-20-12-10-19(11-13-20)22(26)16-9-18-5-3-2-4-6-18/h2-16H,1H3,(H2,24,25,27)/b16-9+
InChIKeyVTVJEBBLBMYVBC-CXUHLZMHSA-N
XLogP4.40
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea (CID 16734960) is 1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea?
The InChIKey is VTVJEBBLBMYVBC-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-17-7-14-21(15-8-17)30(28,29)25-23(27)24-20-12-10-19(11-13-20)22(26)16-9-18-5-3-2-4-6-18/h2-16H,1H3,(H2,24,25,27)/b16-9+.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea?
1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea has a molecular weight of 420.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea is sourced from PubChem (CID 16734960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).