N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide

C30H42FN3O5S — CID 54614176

IUPACN-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)CC1CCCCC1
InChIInChI=1S/C30H42FN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22-,29+/m1/s1
InChIKeyPDBJVVYDADTSQQ-QLVXXPONSA-N
MW575.75 g/mol
LogP4.29
Rot. Bonds9

About N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide

N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide (PubChem CID 54614176) has the molecular formula C30H42FN3O5S and a molecular weight of 575.75 g/mol. Its IUPAC name is N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
PubChem CID54614176
Molecular FormulaC30H42FN3O5S
Molecular Weight575.75 g/mol
Exact Mass575.28
IUPAC NameN-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)CC1CCCCC1
InChIInChI=1S/C30H42FN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22-,29+/m1/s1
InChIKeyPDBJVVYDADTSQQ-QLVXXPONSA-N
XLogP4.29
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.75
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
CID 44501513
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-[[(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-[(2S,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-fluorobenzenesulfonamide
CID 44502514
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
4-[[[(2S,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-methylamino]methyl]benzoic acid
CID 44620362
N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
CID 44501394
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
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-[[(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
4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
CID 44503886

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide (CID 54614176) is N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide is C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)CC1CCCCC1.
What is the InChIKey of N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide?
The InChIKey is PDBJVVYDADTSQQ-QLVXXPONSA-N. The full InChI is InChI=1S/C30H42FN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22-,29+/m1/s1.
What are the key properties of N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide?
N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide has a molecular weight of 575.75 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54614176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).