(4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C27H26BrNO3S — CID 134961577

IUPAC(4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESC=C(C)[C@@H](/C=C(\CCc1ccccc1)c1ccccc1)[C@@H]1NS(=O)(=O)Oc2ccc(Br)cc21
InChIInChI=1S/C27H26BrNO3S/c1-19(2)24(27-25-18-23(28)15-16-26(25)32-33(30,31)29-27)17-22(21-11-7-4-8-12-21)14-13-20-9-5-3-6-10-20/h3-12,15-18,24,27,29H,1,13-14H2,2H3/b22-17+/t24-,27+/m1/s1
InChIKeyNFTGQWUCRYIYKO-RNAUIOIBSA-N
MW524.48 g/mol
LogP6.63
Rot. Bonds7

About (4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

(4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 134961577) has the molecular formula C27H26BrNO3S and a molecular weight of 524.48 g/mol. Its IUPAC name is (4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name(4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID134961577
Molecular FormulaC27H26BrNO3S
Molecular Weight524.48 g/mol
Exact Mass523.08
IUPAC Name(4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESC=C(C)[C@@H](/C=C(\CCc1ccccc1)c1ccccc1)[C@@H]1NS(=O)(=O)Oc2ccc(Br)cc21
InChIInChI=1S/C27H26BrNO3S/c1-19(2)24(27-25-18-23(28)15-16-26(25)32-33(30,31)29-27)17-22(21-11-7-4-8-12-21)14-13-20-9-5-3-6-10-20/h3-12,15-18,24,27,29H,1,13-14H2,2H3/b22-17+/t24-,27+/m1/s1
InChIKeyNFTGQWUCRYIYKO-RNAUIOIBSA-N
XLogP6.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide with MolForge

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Related Compounds

2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane
CID 162404281
methyl (Z)-3,5-diphenylpent-2-enoate
CID 118455591
3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117201944
tert-butyl (Z)-3,5-diphenylpent-2-enoate
CID 118672322
4-bromo-5-methyl-1-phenylhex-4-en-3-one
CID 59864967
N-methyl-N-(2-oxo-4-phenylbutyl)formamide
CID 12608028
[(1S,1aS,7bS)-6-bromo-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]methanol
CID 58373629
1-(6-bromonaphthalen-2-yl)-3-phenylpropan-1-one
CID 114962828
[(E)-2,4-diphenylbut-1-enoxy]methylbenzene
CID 134937265
1-bromo-3-(3-phenylprop-1-en-2-yl)benzene
CID 174355940
2-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913657
(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione
CID 101412712

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of (4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 134961577) is (4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for (4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for (4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is C=C(C)[C@@H](/C=C(\CCc1ccccc1)c1ccccc1)[C@@H]1NS(=O)(=O)Oc2ccc(Br)cc21.
What is the InChIKey of (4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is NFTGQWUCRYIYKO-RNAUIOIBSA-N. The full InChI is InChI=1S/C27H26BrNO3S/c1-19(2)24(27-25-18-23(28)15-16-26(25)32-33(30,31)29-27)17-22(21-11-7-4-8-12-21)14-13-20-9-5-3-6-10-20/h3-12,15-18,24,27,29H,1,13-14H2,2H3/b22-17+/t24-,27+/m1/s1.
What are the key properties of (4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
(4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 524.48 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 134961577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).