3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide

C23H21F3N2O3S — CID 55777894

IUPAC3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O3S/c1-28(2)18-11-12-21(20(14-18)23(24,25)26)27-22(29)17-8-6-7-16(13-17)15-32(30,31)19-9-4-3-5-10-19/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyPHNIATAJXGRDKQ-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.00
Rot. Bonds6

About 3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide

3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 55777894) has the molecular formula C23H21F3N2O3S and a molecular weight of 462.49 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide
PubChem CID55777894
Molecular FormulaC23H21F3N2O3S
Molecular Weight462.49 g/mol
Exact Mass462.12
IUPAC Name3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)c1ccc(NC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O3S/c1-28(2)18-11-12-21(20(14-18)23(24,25)26)27-22(29)17-8-6-7-16(13-17)15-32(30,31)19-9-4-3-5-10-19/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyPHNIATAJXGRDKQ-UHFFFAOYSA-N
XLogP5.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 119200849
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)benzamide
CID 55642801
N-[2-(benzenesulfonyl)ethyl]-3-(benzenesulfonylmethyl)benzamide
CID 55844593
3-(benzenesulfonylmethyl)-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 55776645
3-(benzenesulfonylmethyl)-N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 55770768
3-(benzenesulfonylmethyl)-N-(2-hydroxypropyl)benzamide
CID 78887849
3,5-dichloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 55864931
3-(benzenesulfonylmethyl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 55786930
2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119198774
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 43068367
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 46426235
1-N-benzyl-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109054164

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide (CID 55777894) is 3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide is CN(C)c1ccc(NC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PHNIATAJXGRDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3S/c1-28(2)18-11-12-21(20(14-18)23(24,25)26)27-22(29)17-8-6-7-16(13-17)15-32(30,31)19-9-4-3-5-10-19/h3-14H,15H2,1-2H3,(H,27,29).
What are the key properties of 3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide?
3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 462.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 55777894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).