1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea

C23H23ClN2O3S — CID 159707443

IUPAC1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(C)c2C)cc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-15-5-4-6-21(17(15)3)26-23(27)25-20-12-7-16(2)22(13-20)30(28,29)14-18-8-10-19(24)11-9-18/h4-13H,14H2,1-3H3,(H2,25,26,27)
InChIKeyMYJZPIMFMMWBLF-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.88
Rot. Bonds5

About 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea

1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea (PubChem CID 159707443) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea
PubChem CID159707443
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(C)c2C)cc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-15-5-4-6-21(17(15)3)26-23(27)25-20-12-7-16(2)22(13-20)30(28,29)14-18-8-10-19(24)11-9-18/h4-13H,14H2,1-3H3,(H2,25,26,27)
InChIKeyMYJZPIMFMMWBLF-UHFFFAOYSA-N
XLogP5.88
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea
CID 161393431
1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea
CID 159292484
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158215251
1-[3-[(3-hydroxyphenyl)methylsulfonyl]-4-methylphenyl]-3-(4-methylphenyl)urea
CID 160725572
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
1-(4-chlorophenyl)-N-(2,3-dimethylphenyl)methanesulfonamide
CID 18891284
1-(4-chloro-3-methylphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860179
1-(2,3-dimethylphenyl)-3-(3,5-dimethylphenyl)urea
CID 17279836
1-(3,4-difluorophenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860135
[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
CID 153074122
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)urea
CID 769283
N-[(4-chlorophenyl)methyl]-N'-(2,3-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108962818

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea?
The IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea (CID 159707443) is 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc(C)c2C)cc1S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea?
The InChIKey is MYJZPIMFMMWBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-15-5-4-6-21(17(15)3)26-23(27)25-20-12-7-16(2)22(13-20)30(28,29)14-18-8-10-19(24)11-9-18/h4-13H,14H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea?
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea has a molecular weight of 442.97 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea is sourced from PubChem (CID 159707443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).