(3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C22H19BrFNO3S — CID 46902219

IUPAC(3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H]1[C@H](c2ccccc2)Oc2cc(Br)ccc2S(=O)(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C22H19BrFNO3S/c1-15-22(17-7-3-2-4-8-17)28-20-13-18(23)10-11-21(20)29(26,27)25(15)14-16-6-5-9-19(24)12-16/h2-13,15,22H,14H2,1H3/t15-,22+/m0/s1
InChIKeyKORCPQSMSGWFQP-OYHNWAKOSA-N
MW476.37 g/mol
LogP5.30
Rot. Bonds3

About (3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 46902219) has the molecular formula C22H19BrFNO3S and a molecular weight of 476.37 g/mol. Its IUPAC name is (3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID46902219
Molecular FormulaC22H19BrFNO3S
Molecular Weight476.37 g/mol
Exact Mass475.03
IUPAC Name(3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H]1[C@H](c2ccccc2)Oc2cc(Br)ccc2S(=O)(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C22H19BrFNO3S/c1-15-22(17-7-3-2-4-8-17)28-20-13-18(23)10-11-21(20)29(26,27)25(15)14-16-6-5-9-19(24)12-16/h2-13,15,22H,14H2,1H3/t15-,22+/m0/s1
InChIKeyKORCPQSMSGWFQP-OYHNWAKOSA-N
XLogP5.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 46902219) is (3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C[C@H]1[C@H](c2ccccc2)Oc2cc(Br)ccc2S(=O)(=O)N1Cc1cccc(F)c1.
What is the InChIKey of (3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is KORCPQSMSGWFQP-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H19BrFNO3S/c1-15-22(17-7-3-2-4-8-17)28-20-13-18(23)10-11-21(20)29(26,27)25(15)14-16-6-5-9-19(24)12-16/h2-13,15,22H,14H2,1H3/t15-,22+/m0/s1.
What are the key properties of (3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 476.37 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 46902219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).