4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide

C28H29F8NO4S — CID 118218929

IUPAC4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC1CCOCC1)C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H29F8NO4S/c29-22-5-7-23(8-6-22)42(39,40)25(13-9-19(10-14-25)24(38)37-17-18-11-15-41-16-12-18)20-1-3-21(4-2-20)26(30,27(31,32)33)28(34,35)36/h1-8,18-19H,9-17H2,(H,37,38)
InChIKeyDJFIOFIWIPJDSX-UHFFFAOYSA-N
MW627.59 g/mol
LogP6.52
Rot. Bonds7

About 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide

4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 118218929) has the molecular formula C28H29F8NO4S and a molecular weight of 627.59 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
PubChem CID118218929
Molecular FormulaC28H29F8NO4S
Molecular Weight627.59 g/mol
Exact Mass627.17
IUPAC Name4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC1CCOCC1)C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H29F8NO4S/c29-22-5-7-23(8-6-22)42(39,40)25(13-9-19(10-14-25)24(38)37-17-18-11-15-41-16-12-18)20-1-3-21(4-2-20)26(30,27(31,32)33)28(34,35)36/h1-8,18-19H,9-17H2,(H,37,38)
InChIKeyDJFIOFIWIPJDSX-UHFFFAOYSA-N
XLogP6.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide (CID 118218929) is 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide is O=C(NCC1CCOCC1)C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is DJFIOFIWIPJDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F8NO4S/c29-22-5-7-23(8-6-22)42(39,40)25(13-9-19(10-14-25)24(38)37-17-18-11-15-41-16-12-18)20-1-3-21(4-2-20)26(30,27(31,32)33)28(34,35)36/h1-8,18-19H,9-17H2,(H,37,38).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide?
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 627.59 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 118218929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).