(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone

C26H25F8NO5S2 — CID 123840483

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone
SMILESO=C(C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C26H25F8NO5S2/c27-20-5-7-21(8-6-20)42(39,40)23(11-9-17(10-12-23)22(36)35-13-15-41(37,38)16-14-35)18-1-3-19(4-2-18)24(28,25(29,30)31)26(32,33)34/h1-8,17H,9-16H2
InChIKeyITRMFBUDMBWMQT-UHFFFAOYSA-N
MW647.61 g/mol
LogP5.23
Rot. Bonds5

About (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone (PubChem CID 123840483) has the molecular formula C26H25F8NO5S2 and a molecular weight of 647.61 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone
PubChem CID123840483
Molecular FormulaC26H25F8NO5S2
Molecular Weight647.61 g/mol
Exact Mass647.10
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone
SMILESO=C(C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C26H25F8NO5S2/c27-20-5-7-21(8-6-20)42(39,40)23(11-9-17(10-12-23)22(36)35-13-15-41(37,38)16-14-35)18-1-3-19(4-2-18)24(28,25(29,30)31)26(32,33)34/h1-8,17H,9-16H2
InChIKeyITRMFBUDMBWMQT-UHFFFAOYSA-N
XLogP5.23
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone (CID 123840483) is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone is O=C(C1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone?
The InChIKey is ITRMFBUDMBWMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F8NO5S2/c27-20-5-7-21(8-6-20)42(39,40)23(11-9-17(10-12-23)22(36)35-13-15-41(37,38)16-14-35)18-1-3-19(4-2-18)24(28,25(29,30)31)26(32,33)34/h1-8,17H,9-16H2.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone has a molecular weight of 647.61 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone is sourced from PubChem (CID 123840483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).