4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide

C21H22F3N5O4S — CID 24618014

IUPAC4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C21H22F3N5O4S/c1-28(34(31,32)17-8-6-16(33-2)7-9-17)11-3-4-20(30)27-18-12-15(21(22,23)24)5-10-19(18)29-14-25-13-26-29/h5-10,12-14H,3-4,11H2,1-2H3,(H,27,30)
InChIKeyQZBKKGYRCBUUPQ-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.33
Rot. Bonds9

About 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide

4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide (PubChem CID 24618014) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide
PubChem CID24618014
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC Name4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C21H22F3N5O4S/c1-28(34(31,32)17-8-6-16(33-2)7-9-17)11-3-4-20(30)27-18-12-15(21(22,23)24)5-10-19(18)29-14-25-13-26-29/h5-10,12-14H,3-4,11H2,1-2H3,(H,27,30)
InChIKeyQZBKKGYRCBUUPQ-UHFFFAOYSA-N
XLogP3.33
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium
CID 8761281
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34565910
2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 37116926
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 46802191
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34980681
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 37121741
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8692735
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 24616283
2-(4-methoxyphenoxy)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 26725520
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]acetamide
CID 99800755

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide (CID 24618014) is 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide is COc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide?
The InChIKey is QZBKKGYRCBUUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c1-28(34(31,32)17-8-6-16(33-2)7-9-17)11-3-4-20(30)27-18-12-15(21(22,23)24)5-10-19(18)29-14-25-13-26-29/h5-10,12-14H,3-4,11H2,1-2H3,(H,27,30).
What are the key properties of 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide?
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide has a molecular weight of 497.50 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 24618014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).