N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C15H9Cl2F6NO2S — CID 2805808

IUPACN-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H9Cl2F6NO2S/c16-11-1-8(2-12(17)6-11)7-24-27(25,26)13-4-9(14(18,19)20)3-10(5-13)15(21,22)23/h1-6,24H,7H2
InChIKeyMECWWZPRTRGRSV-UHFFFAOYSA-N
MW452.20 g/mol
LogP5.51
Rot. Bonds4

About N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 2805808) has the molecular formula C15H9Cl2F6NO2S and a molecular weight of 452.20 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID2805808
Molecular FormulaC15H9Cl2F6NO2S
Molecular Weight452.20 g/mol
Exact Mass450.96
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H9Cl2F6NO2S/c16-11-1-8(2-12(17)6-11)7-24-27(25,26)13-4-9(14(18,19)20)3-10(5-13)15(21,22)23/h1-6,24H,7H2
InChIKeyMECWWZPRTRGRSV-UHFFFAOYSA-N
XLogP5.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.20
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 2805808) is N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is MECWWZPRTRGRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F6NO2S/c16-11-1-8(2-12(17)6-11)7-24-27(25,26)13-4-9(14(18,19)20)3-10(5-13)15(21,22)23/h1-6,24H,7H2.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 452.20 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2805808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).