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

C25H35N3O8S2 — CID 44500900

IUPACN-[(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
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1
InChIInChI=1S/C25H35N3O8S2/c1-17-14-28(18(2)16-29)25(30)13-19-12-20(26-38(33,34)22-9-7-21(35-4)8-10-22)6-11-23(19)36-24(17)15-27(3)37(5,31)32/h6-12,17-18,24,26,29H,13-16H2,1-5H3/t17-,18+,24-/m0/s1
InChIKeyLJLWJSYBVYTQQS-RHGYRFJNSA-N
MW569.70 g/mol
LogP1.54
Rot. Bonds9

About 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

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 (PubChem CID 44500900) has the molecular formula C25H35N3O8S2 and a molecular weight of 569.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID44500900
Molecular FormulaC25H35N3O8S2
Molecular Weight569.70 g/mol
Exact Mass569.19
IUPAC NameN-[(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
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1
InChIInChI=1S/C25H35N3O8S2/c1-17-14-28(18(2)16-29)25(30)13-19-12-20(26-38(33,34)22-9-7-21(35-4)8-10-22)6-11-23(19)36-24(17)15-27(3)37(5,31)32/h6-12,17-18,24,26,29H,13-16H2,1-5H3/t17-,18+,24-/m0/s1
InChIKeyLJLWJSYBVYTQQS-RHGYRFJNSA-N
XLogP1.54
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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,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
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)-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)-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
1-[[(2S,3S)-5-[(2S)-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-propan-2-ylurea
CID 44504460
N-[(2R,3R)-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 44616427
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
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]-4-methoxybenzenesulfonamide
CID 44502868
N-[(2R,3R)-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]-4-methoxybenzenesulfonamide
CID 44619725
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1.
What is the InChIKey of 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?
The InChIKey is LJLWJSYBVYTQQS-RHGYRFJNSA-N. The full InChI is InChI=1S/C25H35N3O8S2/c1-17-14-28(18(2)16-29)25(30)13-19-12-20(26-38(33,34)22-9-7-21(35-4)8-10-22)6-11-23(19)36-24(17)15-27(3)37(5,31)32/h6-12,17-18,24,26,29H,13-16H2,1-5H3/t17-,18+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 569.70 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44500900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).