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

C18H19BrFNO2S — CID 86709280

IUPAC(3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H19BrFNO2S/c1-13-7-10-18(14-5-3-2-4-6-14)24(22,23)21(13)12-15-8-9-16(19)11-17(15)20/h2-6,8-9,11,13,18H,7,10,12H2,1H3/t13-,18?/m0/s1
InChIKeyBWBAYLDCGGSPNA-FVRDMJKUSA-N
MW412.32 g/mol
LogP4.64
Rot. Bonds3

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

(3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 86709280) has the molecular formula C18H19BrFNO2S and a molecular weight of 412.32 g/mol. Its IUPAC name is (3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID86709280
Molecular FormulaC18H19BrFNO2S
Molecular Weight412.32 g/mol
Exact Mass411.03
IUPAC Name(3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H19BrFNO2S/c1-13-7-10-18(14-5-3-2-4-6-14)24(22,23)21(13)12-15-8-9-16(19)11-17(15)20/h2-6,8-9,11,13,18H,7,10,12H2,1H3/t13-,18?/m0/s1
InChIKeyBWBAYLDCGGSPNA-FVRDMJKUSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 86709280) is (3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(Br)cc1F.
What is the InChIKey of (3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is BWBAYLDCGGSPNA-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H19BrFNO2S/c1-13-7-10-18(14-5-3-2-4-6-14)24(22,23)21(13)12-15-8-9-16(19)11-17(15)20/h2-6,8-9,11,13,18H,7,10,12H2,1H3/t13-,18?/m0/s1.
What are the key properties of (3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 412.32 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 86709280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).