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

C22H21F6NO5S — CID 122622762

IUPAC2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide
SMILESCOc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)Cc1ccc(S(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C22H21F6NO5S/c1-34-18-11-15(20(31,21(23,24)25)22(26,27)28)6-9-17(18)29-19(30)10-13-4-7-16(8-5-13)35(32,33)12-14-2-3-14/h4-9,11,14,31H,2-3,10,12H2,1H3,(H,29,30)
InChIKeyZKCAANXVNVTZRX-UHFFFAOYSA-N
MW525.47 g/mol
LogP4.37
Rot. Bonds8

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

2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide (PubChem CID 122622762) has the molecular formula C22H21F6NO5S and a molecular weight of 525.47 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide
PubChem CID122622762
Molecular FormulaC22H21F6NO5S
Molecular Weight525.47 g/mol
Exact Mass525.10
IUPAC Name2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide
SMILESCOc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)Cc1ccc(S(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C22H21F6NO5S/c1-34-18-11-15(20(31,21(23,24)25)22(26,27)28)6-9-17(18)29-19(30)10-13-4-7-16(8-5-13)35(32,33)12-14-2-3-14/h4-9,11,14,31H,2-3,10,12H2,1H3,(H,29,30)
InChIKeyZKCAANXVNVTZRX-UHFFFAOYSA-N
XLogP4.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide
CID 122622440
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]acetamide
CID 122622379
N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide
CID 122627317
2-[4-(cyclopropylsulfamoyl)phenyl]-N-[5-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide
CID 122622703
2-(4-ethylsulfonylphenyl)-N-[5-fluoro-2-methoxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetamide
CID 122627283
1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-(prop-2-ynylamino)phenyl]propan-2-ol
CID 171616327
2-(4-ethylsulfonylphenyl)-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
CID 118144406
2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide
CID 137473807
2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
CID 159440274
N-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24535021
N-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395824
N-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-4-(2,2,4,4-tetrafluoro-3-methoxypentan-3-yl)benzamide
CID 147249645

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide?
The IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide (CID 122622762) is 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide.
What is the SMILES notation for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide?
The canonical SMILES for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide is COc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)Cc1ccc(S(=O)(=O)CC2CC2)cc1.
What is the InChIKey of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide?
The InChIKey is ZKCAANXVNVTZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO5S/c1-34-18-11-15(20(31,21(23,24)25)22(26,27)28)6-9-17(18)29-19(30)10-13-4-7-16(8-5-13)35(32,33)12-14-2-3-14/h4-9,11,14,31H,2-3,10,12H2,1H3,(H,29,30).
What are the key properties of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide?
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide has a molecular weight of 525.47 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide is sourced from PubChem (CID 122622762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).