N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide

C16H25N3O6S2 — CID 71759484

IUPACN-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
SMILESC[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)S(C)(=O)=O
InChIInChI=1S/C16H25N3O6S2/c1-11-9-18(2)16(20)13-8-12(17-26(4,21)22)6-7-14(13)25-15(11)10-19(3)27(5,23)24/h6-8,11,15,17H,9-10H2,1-5H3/t11-,15-/m0/s1
InChIKeyCEVHZWNUJPTSAA-NHYWBVRUSA-N
MW419.53 g/mol
LogP0.42
Rot. Bonds5

About N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide

N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide (PubChem CID 71759484) has the molecular formula C16H25N3O6S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
PubChem CID71759484
Molecular FormulaC16H25N3O6S2
Molecular Weight419.53 g/mol
Exact Mass419.12
IUPAC NameN-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
SMILESC[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)S(C)(=O)=O
InChIInChI=1S/C16H25N3O6S2/c1-11-9-18(2)16(20)13-8-12(17-26(4,21)22)6-7-14(13)25-15(11)10-19(3)27(5,23)24/h6-8,11,15,17H,9-10H2,1-5H3/t11-,15-/m0/s1
InChIKeyCEVHZWNUJPTSAA-NHYWBVRUSA-N
XLogP0.42
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71760300
N-[(2R,3S)-3,5-dimethyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71759004
N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide
CID 71759442
1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71760049
1-[(2R,3R)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71759574
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide
CID 71759249
N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 54631213
1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760822
(2R,3R)-8-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 71760327
1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71759343
N-[(2S,3S)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
CID 71758943
1-[[(2S,3R)-3,5-dimethyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760299

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide (CID 71759484) is N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide is C[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)S(C)(=O)=O.
What is the InChIKey of N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide?
The InChIKey is CEVHZWNUJPTSAA-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H25N3O6S2/c1-11-9-18(2)16(20)13-8-12(17-26(4,21)22)6-7-14(13)25-15(11)10-19(3)27(5,23)24/h6-8,11,15,17H,9-10H2,1-5H3/t11-,15-/m0/s1.
What are the key properties of N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide?
N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide has a molecular weight of 419.53 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide is sourced from PubChem (CID 71759484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).