4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide

C26H28F3N3O5S2 — CID 19062114

IUPAC4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
SMILESCc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C26H28F3N3O5S2/c1-18-9-12-23(16-19(18)2)32(38(3,34)35)15-5-8-25(33)30-21-10-13-24(14-11-21)39(36,37)31-22-7-4-6-20(17-22)26(27,28)29/h4,6-7,9-14,16-17,31H,5,8,15H2,1-3H3,(H,30,33)
InChIKeyUJMIAIPOTFABGE-UHFFFAOYSA-N
MW583.65 g/mol
LogP5.31
Rot. Bonds10

About 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide (PubChem CID 19062114) has the molecular formula C26H28F3N3O5S2 and a molecular weight of 583.65 g/mol. Its IUPAC name is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
PubChem CID19062114
Molecular FormulaC26H28F3N3O5S2
Molecular Weight583.65 g/mol
Exact Mass583.14
IUPAC Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
SMILESCc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C26H28F3N3O5S2/c1-18-9-12-23(16-19(18)2)32(38(3,34)35)15-5-8-25(33)30-21-10-13-24(14-11-21)39(36,37)31-22-7-4-6-20(17-22)26(27,28)29/h4,6-7,9-14,16-17,31H,5,8,15H2,1-3H3,(H,30,33)
InChIKeyUJMIAIPOTFABGE-UHFFFAOYSA-N
XLogP5.31
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53287006
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99943076
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 126181237
2-(4-fluoro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43879912
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43880830
3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53280869
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
CID 53280848
N-(3,4-dimethylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetamide
CID 4241232
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113142293
2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43881585
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide
CID 53280923
3-phenyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 1304359

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide?
The IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide (CID 19062114) is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide.
What is the SMILES notation for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide?
The canonical SMILES for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide is Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide?
The InChIKey is UJMIAIPOTFABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O5S2/c1-18-9-12-23(16-19(18)2)32(38(3,34)35)15-5-8-25(33)30-21-10-13-24(14-11-21)39(36,37)31-22-7-4-6-20(17-22)26(27,28)29/h4,6-7,9-14,16-17,31H,5,8,15H2,1-3H3,(H,30,33).
What are the key properties of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide?
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide has a molecular weight of 583.65 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 19062114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).