N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide

C21H15ClF3NOS — CID 126129121

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C21H15ClF3NOS/c22-18-11-10-16(21(23,24)25)12-19(18)26-20(27)15-8-6-14(7-9-15)13-28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
InChIKeyBXDRXJYWDQSCTL-UHFFFAOYSA-N
MW421.87 g/mol
LogP6.90
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide (PubChem CID 126129121) has the molecular formula C21H15ClF3NOS and a molecular weight of 421.87 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide
PubChem CID126129121
Molecular FormulaC21H15ClF3NOS
Molecular Weight421.87 g/mol
Exact Mass421.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C21H15ClF3NOS/c22-18-11-10-16(21(23,24)25)12-19(18)26-20(27)15-8-6-14(7-9-15)13-28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
InChIKeyBXDRXJYWDQSCTL-UHFFFAOYSA-N
XLogP6.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.87
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 18830325
4-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 18830335
N-(2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide
CID 2899761
1-benzyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide
CID 8671010
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1317339
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide
CID 2288753
4-[benzyl(methylsulfonyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 126143258
N-(3-chloro-4-methylphenyl)-4-(phenylsulfanylmethyl)benzamide
CID 2284612
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethylbenzamide
CID 17102278
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate
CID 4005451
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 113000074

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide (CID 126129121) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2ccccc2)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide?
The InChIKey is BXDRXJYWDQSCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NOS/c22-18-11-10-16(21(23,24)25)12-19(18)26-20(27)15-8-6-14(7-9-15)13-28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide has a molecular weight of 421.87 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide is sourced from PubChem (CID 126129121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).