2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide

C27H26F6N2O6S — CID 23519223

IUPAC2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26F6N2O6S/c1-17(18-4-10-21(40-2)11-5-18)34-24(36)16-35(42(38,39)23-14-12-22(41-3)13-15-23)20-8-6-19(7-9-20)25(37,26(28,29)30)27(31,32)33/h4-15,17,37H,16H2,1-3H3,(H,34,36)
InChIKeyDNWNWJYJKCVQAK-UHFFFAOYSA-N
MW620.57 g/mol
LogP5.09
Rot. Bonds10

About 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide

2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 23519223) has the molecular formula C27H26F6N2O6S and a molecular weight of 620.57 g/mol. Its IUPAC name is 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID23519223
Molecular FormulaC27H26F6N2O6S
Molecular Weight620.57 g/mol
Exact Mass620.14
IUPAC Name2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26F6N2O6S/c1-17(18-4-10-21(40-2)11-5-18)34-24(36)16-35(42(38,39)23-14-12-22(41-3)13-15-23)20-8-6-19(7-9-20)25(37,26(28,29)30)27(31,32)33/h4-15,17,37H,16H2,1-3H3,(H,34,36)
InChIKeyDNWNWJYJKCVQAK-UHFFFAOYSA-N
XLogP5.09
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304312
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92674265
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30303633
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 94019420
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902412
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30377521
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680076
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 125058379
2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-(1-phenylethyl)acetamide
CID 43891601
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 99130148
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279303
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92684237

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide (CID 23519223) is 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)CN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is DNWNWJYJKCVQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N2O6S/c1-17(18-4-10-21(40-2)11-5-18)34-24(36)16-35(42(38,39)23-14-12-22(41-3)13-15-23)20-8-6-19(7-9-20)25(37,26(28,29)30)27(31,32)33/h4-15,17,37H,16H2,1-3H3,(H,34,36).
What are the key properties of 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 620.57 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 23519223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).