(3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C18H18BrF2NO2S — CID 118222984

IUPAC(3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C18H18BrF2NO2S/c1-12-7-8-18(13-5-3-2-4-6-13)25(23,24)22(12)11-14-9-17(21)15(19)10-16(14)20/h2-6,9-10,12,18H,7-8,11H2,1H3/t12-,18+/m0/s1
InChIKeyUTBIOXRWOJNSGY-KPZWWZAWSA-N
MW430.31 g/mol
LogP4.78
Rot. Bonds3

About (3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

(3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 118222984) has the molecular formula C18H18BrF2NO2S and a molecular weight of 430.31 g/mol. Its IUPAC name is (3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID118222984
Molecular FormulaC18H18BrF2NO2S
Molecular Weight430.31 g/mol
Exact Mass429.02
IUPAC Name(3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C18H18BrF2NO2S/c1-12-7-8-18(13-5-3-2-4-6-13)25(23,24)22(12)11-14-9-17(21)15(19)10-16(14)20/h2-6,9-10,12,18H,7-8,11H2,1H3/t12-,18+/m0/s1
InChIKeyUTBIOXRWOJNSGY-KPZWWZAWSA-N
XLogP4.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 118222984) is (3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(Br)cc1F.
What is the InChIKey of (3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is UTBIOXRWOJNSGY-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H18BrF2NO2S/c1-12-7-8-18(13-5-3-2-4-6-13)25(23,24)22(12)11-14-9-17(21)15(19)10-16(14)20/h2-6,9-10,12,18H,7-8,11H2,1H3/t12-,18+/m0/s1.
What are the key properties of (3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 430.31 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[(4-bromo-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118222984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).