N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide

C27H36N2O7S2 — CID 54619623

IUPACN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide
SMILESCCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C27H36N2O7S2/c1-6-7-8-10-22-13-14-27-25(15-22)36-26(20(2)17-29(21(3)19-30)38(27,33)34)18-28(4)37(31,32)24-12-9-11-23(16-24)35-5/h9,11-16,20-21,26,30H,6-7,17-19H2,1-5H3/t20-,21+,26+/m1/s1
InChIKeyMIBYCFWLJSOUAV-SWYRRKHMSA-N
MW564.73 g/mol
LogP2.94
Rot. Bonds8

About N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide

N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide (PubChem CID 54619623) has the molecular formula C27H36N2O7S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide
PubChem CID54619623
Molecular FormulaC27H36N2O7S2
Molecular Weight564.73 g/mol
Exact Mass564.20
IUPAC NameN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide
SMILESCCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C27H36N2O7S2/c1-6-7-8-10-22-13-14-27-25(15-22)36-26(20(2)17-29(21(3)19-30)38(27,33)34)18-28(4)37(31,32)24-12-9-11-23(16-24)35-5/h9,11-16,20-21,26,30H,6-7,17-19H2,1-5H3/t20-,21+,26+/m1/s1
InChIKeyMIBYCFWLJSOUAV-SWYRRKHMSA-N
XLogP2.94
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide with MolForge

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Related Compounds

3-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
CID 54624919
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide
CID 54620950
3-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
CID 54623738
N-[[(4R,5S)-8-(cyclohexen-1-yl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide
CID 134830050
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 54627417
N-[[(4S,5S)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 54628489
N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46903417
N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide
CID 54621793
1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 54625976
(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621049
(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620768
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620765

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide (CID 54619623) is N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide is CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O.
What is the InChIKey of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide?
The InChIKey is MIBYCFWLJSOUAV-SWYRRKHMSA-N. The full InChI is InChI=1S/C27H36N2O7S2/c1-6-7-8-10-22-13-14-27-25(15-22)36-26(20(2)17-29(21(3)19-30)38(27,33)34)18-28(4)37(31,32)24-12-9-11-23(16-24)35-5/h9,11-16,20-21,26,30H,6-7,17-19H2,1-5H3/t20-,21+,26+/m1/s1.
What are the key properties of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide?
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide has a molecular weight of 564.73 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 54619623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).