2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide

C22H14Cl3F3N2O4S — CID 2730699

IUPAC2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl3F3N2O4S/c23-13-6-4-12(5-7-13)11-35(33,34)18-9-8-14(10-15(18)22(26,27)28)29-21(32)30-20(31)19-16(24)2-1-3-17(19)25/h1-10H,11H2,(H2,29,30,31,32)
InChIKeyAIQYOMPMZBBKHX-UHFFFAOYSA-N
MW565.78 g/mol
LogP6.60
Rot. Bonds5

About 2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide

2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide (PubChem CID 2730699) has the molecular formula C22H14Cl3F3N2O4S and a molecular weight of 565.78 g/mol. Its IUPAC name is 2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
PubChem CID2730699
Molecular FormulaC22H14Cl3F3N2O4S
Molecular Weight565.78 g/mol
Exact Mass563.97
IUPAC Name2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl3F3N2O4S/c23-13-6-4-12(5-7-13)11-35(33,34)18-9-8-14(10-15(18)22(26,27)28)29-21(32)30-20(31)19-16(24)2-1-3-17(19)25/h1-10H,11H2,(H2,29,30,31,32)
InChIKeyAIQYOMPMZBBKHX-UHFFFAOYSA-N
XLogP6.60
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.78
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide (CID 2730699) is 2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide is O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide?
The InChIKey is AIQYOMPMZBBKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3F3N2O4S/c23-13-6-4-12(5-7-13)11-35(33,34)18-9-8-14(10-15(18)22(26,27)28)29-21(32)30-20(31)19-16(24)2-1-3-17(19)25/h1-10H,11H2,(H2,29,30,31,32).
What are the key properties of 2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide?
2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide has a molecular weight of 565.78 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-(trifluoromethyl)phenyl]carbamoyl]benzamide is sourced from PubChem (CID 2730699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).