1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea

C22H21N3O4S — CID 1295794

IUPAC1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H21N3O4S/c1-15-3-13-21(14-4-15)30(28,29)25-20-11-9-19(10-12-20)24-22(27)23-18-7-5-17(6-8-18)16(2)26/h3-14,25H,1-2H3,(H2,23,24,27)
InChIKeyPNTZCOQLDAFHBE-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.64
Rot. Bonds6

About 1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea

1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea (PubChem CID 1295794) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
PubChem CID1295794
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H21N3O4S/c1-15-3-13-21(14-4-15)30(28,29)25-20-11-9-19(10-12-20)24-22(27)23-18-7-5-17(6-8-18)16(2)26/h3-14,25H,1-2H3,(H2,23,24,27)
InChIKeyPNTZCOQLDAFHBE-UHFFFAOYSA-N
XLogP4.64
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea (CID 1295794) is 1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea is CC(=O)c1ccc(NC(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea?
The InChIKey is PNTZCOQLDAFHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-15-3-13-21(14-4-15)30(28,29)25-20-11-9-19(10-12-20)24-22(27)23-18-7-5-17(6-8-18)16(2)26/h3-14,25H,1-2H3,(H2,23,24,27).
What are the key properties of 1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea?
1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea has a molecular weight of 423.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea is sourced from PubChem (CID 1295794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).