N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

C30H40N2O7S2 — CID 46903417

IUPACN-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESC[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO
InChIInChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-12-25(11-10-24-8-6-5-7-9-24)18-28(30)39-29(22)20-31(3)40(34,35)27-15-13-26(38-4)14-16-27/h12-18,22-24,29,33H,5-9,19-21H2,1-4H3/t22-,23-,29-/m0/s1
InChIKeyGJYQGCNSYJSQHS-BOSRLCDASA-N
MW604.80 g/mol
LogP5.20
Rot. Bonds8

About N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 46903417) has the molecular formula C30H40N2O7S2 and a molecular weight of 604.80 g/mol. Its IUPAC name is N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID46903417
Molecular FormulaC30H40N2O7S2
Molecular Weight604.80 g/mol
Exact Mass604.23
IUPAC NameN-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESC[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO
InChIInChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-12-25(11-10-24-8-6-5-7-9-24)18-28(30)39-29(22)20-31(3)40(34,35)27-15-13-26(38-4)14-16-27/h12-18,22-24,29,33H,5-9,19-21H2,1-4H3/t22-,23-,29-/m0/s1
InChIKeyGJYQGCNSYJSQHS-BOSRLCDASA-N
XLogP5.20
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity1120

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide with MolForge

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Related Compounds

1-[[(4R,5S)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 46903393
2-cyclopropyl-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 46903411
(2R)-2-[(4S,5S)-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 46903415
N-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
CID 46903419
N-[[(4R,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide
CID 46903715
3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
CID 54618317
3-cyclohexyl-1-[[(4S,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
CID 54619189
3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
CID 54619246
3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
CID 54619248
1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea
CID 54621040
3-cyclohexyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
CID 54621327
3-cyclohexyl-1-[[(4R,5R)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
CID 54631125

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (CID 46903417) is N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO.
What is the InChIKey of N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is GJYQGCNSYJSQHS-BOSRLCDASA-N. The full InChI is InChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-12-25(11-10-24-8-6-5-7-9-24)18-28(30)39-29(22)20-31(3)40(34,35)27-15-13-26(38-4)14-16-27/h12-18,22-24,29,33H,5-9,19-21H2,1-4H3/t22-,23-,29-/m0/s1.
What are the key properties of N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 604.80 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-8-(2-cyclohexylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 46903417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).