1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide

C22H24F2N2O3S — CID 129114761

IUPAC1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC2)cc1F
InChIInChI=1S/C22H24F2N2O3S/c1-14-7-8-20(15-5-3-2-4-6-15)30(28,29)26(14)13-16-11-19(24)17(12-18(16)23)22(9-10-22)21(25)27/h2-6,11-12,14,20H,7-10,13H2,1H3,(H2,25,27)/t14-,20+/m0/s1
InChIKeyBCFPLANMBLIGND-VBKZILBWSA-N
MW434.51 g/mol
LogP3.54
Rot. Bonds5

About 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide

1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 129114761) has the molecular formula C22H24F2N2O3S and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
PubChem CID129114761
Molecular FormulaC22H24F2N2O3S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC2)cc1F
InChIInChI=1S/C22H24F2N2O3S/c1-14-7-8-20(15-5-3-2-4-6-15)30(28,29)26(14)13-16-11-19(24)17(12-18(16)23)22(9-10-22)21(25)27/h2-6,11-12,14,20H,7-10,13H2,1H3,(H2,25,27)/t14-,20+/m0/s1
InChIKeyBCFPLANMBLIGND-VBKZILBWSA-N
XLogP3.54
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-{[4-(4-tert-butylphenyl)phenyl]methyl}-N-hydroxy-1,1-dioxo-1$l^{6},2-thiazinane-3-carboxamide
CID 11441438
2-[3-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]acetamide
CID 71622670
2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide
CID 71718094
US9751873, Example 115
CID 118223101
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide
CID 118353791
5-cyclopropyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-N-methylsulfonyl-N-sulfanylbenzamide
CID 132274449
2-[4-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]acetamide
CID 90656079
US10059668, Example 30
CID 129098117
US10059668, Example 46
CID 129098141
US10059668, Example 29
CID 129098157
US10059668, Example 47
CID 129098169
US10059668, Example 28
CID 129098212

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide (CID 129114761) is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC2)cc1F.
What is the InChIKey of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is BCFPLANMBLIGND-VBKZILBWSA-N. The full InChI is InChI=1S/C22H24F2N2O3S/c1-14-7-8-20(15-5-3-2-4-6-15)30(28,29)26(14)13-16-11-19(24)17(12-18(16)23)22(9-10-22)21(25)27/h2-6,11-12,14,20H,7-10,13H2,1H3,(H2,25,27)/t14-,20+/m0/s1.
What are the key properties of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 434.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129114761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).