1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea

C16H16F2N2O3S — CID 70935614

IUPAC1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(S(=O)(=O)C(F)F)ccc2C)cc1
InChIInChI=1S/C16H16F2N2O3S/c1-10-3-6-12(7-4-10)19-16(21)20-14-9-13(8-5-11(14)2)24(22,23)15(17)18/h3-9,15H,1-2H3,(H2,19,20,21)
InChIKeyCZKCLAJQKGGRKV-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.94
Rot. Bonds4

About 1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea

1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea (PubChem CID 70935614) has the molecular formula C16H16F2N2O3S and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea
PubChem CID70935614
Molecular FormulaC16H16F2N2O3S
Molecular Weight354.38 g/mol
Exact Mass354.08
IUPAC Name1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(S(=O)(=O)C(F)F)ccc2C)cc1
InChIInChI=1S/C16H16F2N2O3S/c1-10-3-6-12(7-4-10)19-16(21)20-14-9-13(8-5-11(14)2)24(22,23)15(17)18/h3-9,15H,1-2H3,(H2,19,20,21)
InChIKeyCZKCLAJQKGGRKV-UHFFFAOYSA-N
XLogP3.94
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea (CID 70935614) is 1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(S(=O)(=O)C(F)F)ccc2C)cc1.
What is the InChIKey of 1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea?
The InChIKey is CZKCLAJQKGGRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O3S/c1-10-3-6-12(7-4-10)19-16(21)20-14-9-13(8-5-11(14)2)24(22,23)15(17)18/h3-9,15H,1-2H3,(H2,19,20,21).
What are the key properties of 1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea?
1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea has a molecular weight of 354.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethylsulfonyl)-2-methylphenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 70935614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).