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

C24H33N3O5S — CID 44502018

IUPACN-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
SMILESCNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C24H33N3O5S/c1-16-5-8-21(9-6-16)33(30,31)26-20-7-10-22-19(11-20)12-24(29)27(18(3)15-28)14-17(2)23(32-22)13-25-4/h5-11,17-18,23,25-26,28H,12-15H2,1-4H3/t17-,18+,23-/m1/s1
InChIKeyGWFBEMQSOCTAIO-IEGUWTFLSA-N
MW475.61 g/mol
LogP2.16
Rot. Bonds7

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

N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide (PubChem CID 44502018) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
PubChem CID44502018
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC NameN-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
SMILESCNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C24H33N3O5S/c1-16-5-8-21(9-6-16)33(30,31)26-20-7-10-22-19(11-20)12-24(29)27(18(3)15-28)14-17(2)23(32-22)13-25-4/h5-11,17-18,23,25-26,28H,12-15H2,1-4H3/t17-,18+,23-/m1/s1
InChIKeyGWFBEMQSOCTAIO-IEGUWTFLSA-N
XLogP2.16
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-chloro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
CID 54613989
4-fluoro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
CID 44504068
N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
CID 54614047
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 44502398
1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 44503008
N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 44500268
N-[[(2R,3S)-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]-N,4-dimethylbenzenesulfonamide
CID 44504138
N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
CID 54613798
4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
CID 44500318
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
3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44620617
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
CID 44504416

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide (CID 44502018) is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide is CNC[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C.
What is the InChIKey of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide?
The InChIKey is GWFBEMQSOCTAIO-IEGUWTFLSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-16-5-8-21(9-6-16)33(30,31)26-20-7-10-22-19(11-20)12-24(29)27(18(3)15-28)14-17(2)23(32-22)13-25-4/h5-11,17-18,23,25-26,28H,12-15H2,1-4H3/t17-,18+,23-/m1/s1.
What are the key properties of N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide?
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide has a molecular weight of 475.61 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 44502018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).