N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide

C20H14ClF3N2O2S — CID 67040728

IUPACN-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide
SMILESNc1cc(NC(=O)c2ccc(C(F)(F)F)cc2Cl)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C20H14ClF3N2O2S/c21-16-9-11(20(22,23)24)1-7-15(16)19(28)26-12-2-8-18(17(25)10-12)29-14-5-3-13(27)4-6-14/h1-10,27H,25H2,(H,26,28)
InChIKeyZECSMFOXCACULS-UHFFFAOYSA-N
MW438.86 g/mol
LogP6.05
Rot. Bonds4

About N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide

N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide (PubChem CID 67040728) has the molecular formula C20H14ClF3N2O2S and a molecular weight of 438.86 g/mol. Its IUPAC name is N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide
PubChem CID67040728
Molecular FormulaC20H14ClF3N2O2S
Molecular Weight438.86 g/mol
Exact Mass438.04
IUPAC NameN-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide
SMILESNc1cc(NC(=O)c2ccc(C(F)(F)F)cc2Cl)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C20H14ClF3N2O2S/c21-16-9-11(20(22,23)24)1-7-15(16)19(28)26-12-2-8-18(17(25)10-12)29-14-5-3-13(27)4-6-14/h1-10,27H,25H2,(H,26,28)
InChIKeyZECSMFOXCACULS-UHFFFAOYSA-N
XLogP6.05
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 66808611
4-acetamido-N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]benzamide
CID 67040240
N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 67040753
N-[4-(3-bromopropyl)-3-chlorophenyl]-2-chloro-4-(trifluoromethyl)benzamide
CID 89282724
N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 174670841
N-[2-amino-4-(trifluoromethyl)phenyl]-2-chloro-4-fluorobenzamide
CID 16775252
N-[4-amino-3-(trifluoromethyl)phenyl]-2-chloro-4-fluorobenzamide
CID 16776516
3-amino-4-(4-hydroxyphenyl)sulfanylphenol
CID 67040301
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
N-[2-amino-4-(trifluoromethyl)phenyl]-3-chloropyridine-4-carboxamide
CID 66464357
4,5-dichloro-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 134151897
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide (CID 67040728) is N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide is Nc1cc(NC(=O)c2ccc(C(F)(F)F)cc2Cl)ccc1Sc1ccc(O)cc1.
What is the InChIKey of N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide?
The InChIKey is ZECSMFOXCACULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O2S/c21-16-9-11(20(22,23)24)1-7-15(16)19(28)26-12-2-8-18(17(25)10-12)29-14-5-3-13(27)4-6-14/h1-10,27H,25H2,(H,26,28).
What are the key properties of N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide?
N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide has a molecular weight of 438.86 g/mol, XLogP of 6.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 67040728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).