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

C24H27F2NO4S — CID 139528809

IUPAC3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(=O)O)CC2)cc1F
InChIInChI=1S/C24H27F2NO4S/c1-16-7-8-22(17-5-3-2-4-6-17)32(30,31)27(16)15-18-13-21(26)19(14-20(18)25)24(11-12-24)10-9-23(28)29/h2-6,13-14,16,22H,7-12,15H2,1H3,(H,28,29)/t16-,22+/m0/s1
InChIKeyDMGFECBSAFBSEF-KSFYIVLOSA-N
MW463.55 g/mol
LogP4.92
Rot. Bonds7

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

3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid (PubChem CID 139528809) has the molecular formula C24H27F2NO4S and a molecular weight of 463.55 g/mol. Its IUPAC name is 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid
PubChem CID139528809
Molecular FormulaC24H27F2NO4S
Molecular Weight463.55 g/mol
Exact Mass463.16
IUPAC Name3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(=O)O)CC2)cc1F
InChIInChI=1S/C24H27F2NO4S/c1-16-7-8-22(17-5-3-2-4-6-17)32(30,31)27(16)15-18-13-21(26)19(14-20(18)25)24(11-12-24)10-9-23(28)29/h2-6,13-14,16,22H,7-12,15H2,1H3,(H,28,29)/t16-,22+/m0/s1
InChIKeyDMGFECBSAFBSEF-KSFYIVLOSA-N
XLogP4.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid with MolForge

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Related Compounds

7-(N-(4-tert-butylbenzyl)methylsulfonamido)heptanoic acid
CID 16048029
7-(N-(biphenyl-4-ylmethyl)methylsulfonamido)heptanoic acid
CID 22246983
3-(3-((N-(4-tert-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271238
US9751873, Example 108
CID 118222998
US9751873, Example 110
CID 118223046
US9751873, Example 118
CID 118223067
US9751873, Example 103
CID 118223069
US9751873, Example 120
CID 118223105
US9751873, Example 106
CID 118223130
US9751873, Example 102
CID 118230691
US9751873, Example 107
CID 118230693
4-((N-(4-fluorobenzyl)-1-phenylmethylsulfonamido)methyl)-cyclohexanecarboxylic acid
CID 57450324

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid?
The IUPAC name of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid (CID 139528809) is 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid.
What is the SMILES notation for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid?
The canonical SMILES for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(=O)O)CC2)cc1F.
What is the InChIKey of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid?
The InChIKey is DMGFECBSAFBSEF-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H27F2NO4S/c1-16-7-8-22(17-5-3-2-4-6-17)32(30,31)27(16)15-18-13-21(26)19(14-20(18)25)24(11-12-24)10-9-23(28)29/h2-6,13-14,16,22H,7-12,15H2,1H3,(H,28,29)/t16-,22+/m0/s1.
What are the key properties of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid?
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid has a molecular weight of 463.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid is sourced from PubChem (CID 139528809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).