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

C16H25N3O4S — CID 71760300

IUPACN-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-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)C
InChIInChI=1S/C16H25N3O4S/c1-11-9-19(4)16(20)13-8-12(17-24(5,21)22)6-7-14(13)23-15(11)10-18(2)3/h6-8,11,15,17H,9-10H2,1-5H3/t11-,15-/m1/s1
InChIKeyVDIJOWLCDZZZTH-IAQYHMDHSA-N
MW355.46 g/mol
LogP1.09
Rot. Bonds4

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

N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide (PubChem CID 71760300) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
PubChem CID71760300
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-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)C
InChIInChI=1S/C16H25N3O4S/c1-11-9-19(4)16(20)13-8-12(17-24(5,21)22)6-7-14(13)23-15(11)10-18(2)3/h6-8,11,15,17H,9-10H2,1-5H3/t11-,15-/m1/s1
InChIKeyVDIJOWLCDZZZTH-IAQYHMDHSA-N
XLogP1.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
N-[(2R,3S)-3,5-dimethyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71759004
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide
CID 71759249
(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,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,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide
CID 71759442
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)-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-[[(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-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide (CID 71760300) is N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-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)C.
What is the InChIKey of N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide?
The InChIKey is VDIJOWLCDZZZTH-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-11-9-19(4)16(20)13-8-12(17-24(5,21)22)6-7-14(13)23-15(11)10-18(2)3/h6-8,11,15,17H,9-10H2,1-5H3/t11-,15-/m1/s1.
What are the key properties of N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide?
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide is sourced from PubChem (CID 71760300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).