N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide

C22H20F3N3OS — CID 67040753

IUPACN-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(Sc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2N)cc1
InChIInChI=1S/C22H20F3N3OS/c1-28(2)17-7-9-18(10-8-17)30-20-11-6-16(13-19(20)26)27-21(29)14-4-3-5-15(12-14)22(23,24)25/h3-13H,26H2,1-2H3,(H,27,29)
InChIKeyVBYZVLKPNORUBJ-UHFFFAOYSA-N
MW431.48 g/mol
LogP5.76
Rot. Bonds5

About N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide

N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 67040753) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID67040753
Molecular FormulaC22H20F3N3OS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC NameN-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(Sc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2N)cc1
InChIInChI=1S/C22H20F3N3OS/c1-28(2)17-7-9-18(10-8-17)30-20-11-6-16(13-19(20)26)27-21(29)14-4-3-5-15(12-14)22(23,24)25/h3-13H,26H2,1-2H3,(H,27,29)
InChIKeyVBYZVLKPNORUBJ-UHFFFAOYSA-N
XLogP5.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.76
H-Bond Donors ≤ 52
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
N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 174670841
3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2319650
2,2-dichloroethyl N-[4-[2-amino-4-[[3-(dimethylamino)benzoyl]amino]phenyl]sulfanylphenyl]carbamate
CID 67040605
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
N-(3-cyano-4-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2769205
N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide
CID 67040728
N-[3-(diethylcarbamoyl)phenyl]-3-(trifluoromethyl)benzamide
CID 17435315
3-(carbamoylamino)-N-[4-(dimethylamino)phenyl]benzamide
CID 78776448
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3-N-(3,4-difluorophenyl)-1-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide
CID 109057750
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)benzamide
CID 104779331

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide (CID 67040753) is N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide is CN(C)c1ccc(Sc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2N)cc1.
What is the InChIKey of N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VBYZVLKPNORUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3OS/c1-28(2)17-7-9-18(10-8-17)30-20-11-6-16(13-19(20)26)27-21(29)14-4-3-5-15(12-14)22(23,24)25/h3-13H,26H2,1-2H3,(H,27,29).
What are the key properties of N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 431.48 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67040753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).