N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

C30H37N3O8S2 — CID 44504104

IUPACN-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C30H37N3O8S2/c1-21-18-33(22(2)20-34)30(35)17-23-16-24(31-42(36,37)26-8-6-5-7-9-26)10-15-28(23)41-29(21)19-32(3)43(38,39)27-13-11-25(40-4)12-14-27/h5-16,21-22,29,31,34H,17-20H2,1-4H3/t21-,22-,29-/m1/s1
InChIKeyOUZPUKULBVTKKY-IEOSBIPESA-N
MW631.77 g/mol
LogP2.97
Rot. Bonds10

About N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 44504104) has the molecular formula C30H37N3O8S2 and a molecular weight of 631.77 g/mol. Its IUPAC name is N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID44504104
Molecular FormulaC30H37N3O8S2
Molecular Weight631.77 g/mol
Exact Mass631.20
IUPAC NameN-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C30H37N3O8S2/c1-21-18-33(22(2)20-34)30(35)17-23-16-24(31-42(36,37)26-8-6-5-7-9-26)10-15-28(23)41-29(21)19-32(3)43(38,39)27-13-11-25(40-4)12-14-27/h5-16,21-22,29,31,34H,17-20H2,1-4H3/t21-,22-,29-/m1/s1
InChIKeyOUZPUKULBVTKKY-IEOSBIPESA-N
XLogP2.97
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide
CID 44501681
N-[[(2R,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44501502
N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide
CID 44617207
N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
CID 44619979
N-[[(2R,3R)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 54614479
N-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-chlorobenzenesulfonamide
CID 44620621
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide
CID 44500900
N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
CID 44502377
N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 44501749
1-[[(2R,3R)-9-(benzenesulfonamido)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 54614503
1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
CID 44503527
1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea
CID 54614458

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (CID 44504104) is N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1.
What is the InChIKey of N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is OUZPUKULBVTKKY-IEOSBIPESA-N. The full InChI is InChI=1S/C30H37N3O8S2/c1-21-18-33(22(2)20-34)30(35)17-23-16-24(31-42(36,37)26-8-6-5-7-9-26)10-15-28(23)41-29(21)19-32(3)43(38,39)27-13-11-25(40-4)12-14-27/h5-16,21-22,29,31,34H,17-20H2,1-4H3/t21-,22-,29-/m1/s1.
What are the key properties of N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 631.77 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 44504104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).