(2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C29H35FN2O4S — CID 54631168

IUPAC(2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1
InChIInChI=1S/C29H35FN2O4S/c1-20-5-9-24(10-6-20)25-11-14-29-27(15-25)36-28(18-31(4)17-23-7-12-26(30)13-8-23)21(2)16-32(22(3)19-33)37(29,34)35/h5-15,21-22,28,33H,16-19H2,1-4H3/t21-,22+,28+/m0/s1
InChIKeyHWHNNFUVPATLKA-PFPZSTESSA-N
MW526.67 g/mol
LogP4.70
Rot. Bonds7

About (2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54631168) has the molecular formula C29H35FN2O4S and a molecular weight of 526.67 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54631168
Molecular FormulaC29H35FN2O4S
Molecular Weight526.67 g/mol
Exact Mass526.23
IUPAC Name(2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1
InChIInChI=1S/C29H35FN2O4S/c1-20-5-9-24(10-6-20)25-11-14-29-27(15-25)36-28(18-31(4)17-23-7-12-26(30)13-8-23)21(2)16-32(22(3)19-33)37(29,34)35/h5-15,21-22,28,33H,16-19H2,1-4H3/t21-,22+,28+/m0/s1
InChIKeyHWHNNFUVPATLKA-PFPZSTESSA-N
XLogP4.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(4S,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624869
(2S)-2-[(4R,5S)-8-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628277
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-(4-fluorophenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624405
(2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628139
(2S)-2-[(4S,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619749
(2R)-2-[(4R,5S)-8-(4-fluorophenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625518
(2R)-2-[(4S,5S)-4-methyl-8-(4-methylphenyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622572
(2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623896
(2S)-2-[(4R,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624255
(2R)-2-[(4R,5R)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624252
(2S)-2-[(4S,5R)-8-(4-methoxyphenyl)-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 73456650
(2S)-2-[(4S,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621069

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54631168) is (2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is HWHNNFUVPATLKA-PFPZSTESSA-N. The full InChI is InChI=1S/C29H35FN2O4S/c1-20-5-9-24(10-6-20)25-11-14-29-27(15-25)36-28(18-31(4)17-23-7-12-26(30)13-8-23)21(2)16-32(22(3)19-33)37(29,34)35/h5-15,21-22,28,33H,16-19H2,1-4H3/t21-,22+,28+/m0/s1.
What are the key properties of (2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 526.67 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54631168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).