N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide

C26H22F8N2O4S2 — CID 118218925

IUPACN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccnc1
InChIInChI=1S/C26H22F8N2O4S2/c27-19-7-9-21(10-8-19)41(37,38)23(13-11-20(12-14-23)36-42(39,40)22-2-1-15-35-16-22)17-3-5-18(6-4-17)24(28,25(29,30)31)26(32,33)34/h1-10,15-16,20,36H,11-14H2
InChIKeySNHDEMQNQQHDFG-UHFFFAOYSA-N
MW642.59 g/mol
LogP6.10
Rot. Bonds7

About N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide

N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide (PubChem CID 118218925) has the molecular formula C26H22F8N2O4S2 and a molecular weight of 642.59 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide
PubChem CID118218925
Molecular FormulaC26H22F8N2O4S2
Molecular Weight642.59 g/mol
Exact Mass642.09
IUPAC NameN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccnc1
InChIInChI=1S/C26H22F8N2O4S2/c27-19-7-9-21(10-8-19)41(37,38)23(13-11-20(12-14-23)36-42(39,40)22-2-1-15-35-16-22)17-3-5-18(6-4-17)24(28,25(29,30)31)26(32,33)34/h1-10,15-16,20,36H,11-14H2
InChIKeySNHDEMQNQQHDFG-UHFFFAOYSA-N
XLogP6.10
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide
CID 118218913
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide
CID 123896223
1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 144882080
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-methylcyclohexan-1-amine
CID 118209359
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutan-1-amine;hydrochloride
CID 122669304
N-(4-tert-butyl-4-propan-2-ylcyclohexyl)pyridine-3-sulfonamide
CID 130233502
N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]pyridine-4-carboxamide
CID 118209345
1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide
CID 118218910
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
1-[4-[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclopentanecarbonyl]piperazin-1-yl]ethanone
CID 118220925
1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 123424842
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 123180922

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide (CID 118218925) is N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide is O=S(=O)(NC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccnc1.
What is the InChIKey of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide?
The InChIKey is SNHDEMQNQQHDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F8N2O4S2/c27-19-7-9-21(10-8-19)41(37,38)23(13-11-20(12-14-23)36-42(39,40)22-2-1-15-35-16-22)17-3-5-18(6-4-17)24(28,25(29,30)31)26(32,33)34/h1-10,15-16,20,36H,11-14H2.
What are the key properties of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide?
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide has a molecular weight of 642.59 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide is sourced from PubChem (CID 118218925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).