N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide

C27H32FN3O7S3 — CID 54614439

IUPACN-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O
InChIInChI=1S/C27H32FN3O7S3/c1-18-15-31(19(2)17-32)26(33)14-20-13-22(29-40(34,35)27-5-4-12-39-27)8-11-24(20)38-25(18)16-30(3)41(36,37)23-9-6-21(28)7-10-23/h4-13,18-19,25,29,32H,14-17H2,1-3H3/t18-,19+,25+/m0/s1
InChIKeySOXHCKDIJYAMKA-OSWQYVSFSA-N
MW625.77 g/mol
LogP3.16
Rot. Bonds9

About N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide

N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide (PubChem CID 54614439) has the molecular formula C27H32FN3O7S3 and a molecular weight of 625.77 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
PubChem CID54614439
Molecular FormulaC27H32FN3O7S3
Molecular Weight625.77 g/mol
Exact Mass625.14
IUPAC NameN-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O
InChIInChI=1S/C27H32FN3O7S3/c1-18-15-31(19(2)17-32)26(33)14-20-13-22(29-40(34,35)27-5-4-12-39-27)8-11-24(20)38-25(18)16-30(3)41(36,37)23-9-6-21(28)7-10-23/h4-13,18-19,25,29,32H,14-17H2,1-3H3/t18-,19+,25+/m0/s1
InChIKeySOXHCKDIJYAMKA-OSWQYVSFSA-N
XLogP3.16
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide with MolForge

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Related Compounds

N-[[(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]-N-methylthiophene-2-sulfonamide
CID 54614557
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
CID 44503972
N-[[(2S,3S)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
CID 44501707
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,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,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-[(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-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
CID 44502596
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
N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 44500520
N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 44616672

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide (CID 54614439) is N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O.
What is the InChIKey of N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide?
The InChIKey is SOXHCKDIJYAMKA-OSWQYVSFSA-N. The full InChI is InChI=1S/C27H32FN3O7S3/c1-18-15-31(19(2)17-32)26(33)14-20-13-22(29-40(34,35)27-5-4-12-39-27)8-11-24(20)38-25(18)16-30(3)41(36,37)23-9-6-21(28)7-10-23/h4-13,18-19,25,29,32H,14-17H2,1-3H3/t18-,19+,25+/m0/s1.
What are the key properties of N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide?
N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide has a molecular weight of 625.77 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 54614439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).