1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile

C20H17ClF3NO3S — CID 52946320

IUPAC1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc(CC3(C#N)CC3)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H17ClF3NO3S/c1-18(26,20(22,23)24)14-3-5-15(6-4-14)29(27,28)17-7-2-13(10-16(17)21)11-19(12-25)8-9-19/h2-7,10,26H,8-9,11H2,1H3
InChIKeyGXMKJDRDNOREPB-UHFFFAOYSA-N
MW443.87 g/mol
LogP4.79
Rot. Bonds5

About 1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile

1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile (PubChem CID 52946320) has the molecular formula C20H17ClF3NO3S and a molecular weight of 443.87 g/mol. Its IUPAC name is 1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile
PubChem CID52946320
Molecular FormulaC20H17ClF3NO3S
Molecular Weight443.87 g/mol
Exact Mass443.06
IUPAC Name1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc(CC3(C#N)CC3)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H17ClF3NO3S/c1-18(26,20(22,23)24)14-3-5-15(6-4-14)29(27,28)17-7-2-13(10-16(17)21)11-19(12-25)8-9-19/h2-7,10,26H,8-9,11H2,1H3
InChIKeyGXMKJDRDNOREPB-UHFFFAOYSA-N
XLogP4.79
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile (CID 52946320) is 1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile is CC(O)(c1ccc(S(=O)(=O)c2ccc(CC3(C#N)CC3)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile?
The InChIKey is GXMKJDRDNOREPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO3S/c1-18(26,20(22,23)24)14-3-5-15(6-4-14)29(27,28)17-7-2-13(10-16(17)21)11-19(12-25)8-9-19/h2-7,10,26H,8-9,11H2,1H3.
What are the key properties of 1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile?
1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 443.87 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 52946320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).