4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

C26H27Cl2F3N4O3S — CID 69182528

IUPAC4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCN(C)CCCS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(C(=O)NCc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C26H27Cl2F3N4O3S/c1-34(2)13-4-14-39(37,38)35(17-20-5-3-6-22(27)24(20)28)21-10-8-19(9-11-21)25(36)33-16-18-7-12-23(32-15-18)26(29,30)31/h3,5-12,15H,4,13-14,16-17H2,1-2H3,(H,33,36)
InChIKeyHKXXVIFYIQNXTL-UHFFFAOYSA-N
MW603.49 g/mol
LogP5.63
Rot. Bonds11

About 4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide

4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (PubChem CID 69182528) has the molecular formula C26H27Cl2F3N4O3S and a molecular weight of 603.49 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
PubChem CID69182528
Molecular FormulaC26H27Cl2F3N4O3S
Molecular Weight603.49 g/mol
Exact Mass602.11
IUPAC Name4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
SMILESCN(C)CCCS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(C(=O)NCc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C26H27Cl2F3N4O3S/c1-34(2)13-4-14-39(37,38)35(17-20-5-3-6-22(27)24(20)28)21-10-8-19(9-11-21)25(36)33-16-18-7-12-23(32-15-18)26(29,30)31/h3,5-12,15H,4,13-14,16-17H2,1-2H3,(H,33,36)
InChIKeyHKXXVIFYIQNXTL-UHFFFAOYSA-N
XLogP5.63
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide (CID 69182528) is 4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is CN(C)CCCS(=O)(=O)N(Cc1cccc(Cl)c1Cl)c1ccc(C(=O)NCc2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of 4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
The InChIKey is HKXXVIFYIQNXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2F3N4O3S/c1-34(2)13-4-14-39(37,38)35(17-20-5-3-6-22(27)24(20)28)21-10-8-19(9-11-21)25(36)33-16-18-7-12-23(32-15-18)26(29,30)31/h3,5-12,15H,4,13-14,16-17H2,1-2H3,(H,33,36).
What are the key properties of 4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide?
4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide has a molecular weight of 603.49 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichlorophenyl)methyl-[3-(dimethylamino)propylsulfonyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 69182528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).