N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide

C17H27N3O4S — CID 71759442

IUPACN-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide
SMILESC[C@H]1CN(C)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)S(C)(=O)=O
InChIInChI=1S/C17H27N3O4S/c1-12-10-19(4)17(21)14-9-13(18(2)3)7-8-15(14)24-16(12)11-20(5)25(6,22)23/h7-9,12,16H,10-11H2,1-6H3/t12-,16+/m0/s1
InChIKeyOOMFJMXDTJIYLT-BLLLJJGKSA-N
MW369.49 g/mol
LogP1.11
Rot. Bonds4

About N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide

N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 71759442) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide
PubChem CID71759442
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC NameN-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide
SMILESC[C@H]1CN(C)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)S(C)(=O)=O
InChIInChI=1S/C17H27N3O4S/c1-12-10-19(4)17(21)14-9-13(18(2)3)7-8-15(14)24-16(12)11-20(5)25(6,22)23/h7-9,12,16H,10-11H2,1-6H3/t12-,16+/m0/s1
InChIKeyOOMFJMXDTJIYLT-BLLLJJGKSA-N
XLogP1.11
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

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
(2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 71759935
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
1-[[(2R,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760715
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
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71760300
(2R,3R)-8-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 71760327
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide
CID 71759249
N-[(2R,3S)-3,5-dimethyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71759004
1-[[(2S,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 54613887
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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide (CID 71759442) is N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide is C[C@H]1CN(C)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)S(C)(=O)=O.
What is the InChIKey of N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is OOMFJMXDTJIYLT-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-12-10-19(4)17(21)14-9-13(18(2)3)7-8-15(14)24-16(12)11-20(5)25(6,22)23/h7-9,12,16H,10-11H2,1-6H3/t12-,16+/m0/s1.
What are the key properties of N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide?
N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 369.49 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71759442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).