4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide

C16H19N3O5S — CID 155504785

IUPAC4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C16H19N3O5S/c1-10-2-3-11(25(17,22)23)8-12(10)15(21)18-5-4-16-13(18)9-14(20)19(16)6-7-24-16/h2-3,8,13H,4-7,9H2,1H3,(H2,17,22,23)/t13-,16+/m1/s1
InChIKeyUAGXYSQIONAKBX-CJNGLKHVSA-N
MW365.41 g/mol
LogP-0.18
Rot. Bonds2

About 4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide

4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide (PubChem CID 155504785) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide
PubChem CID155504785
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C16H19N3O5S/c1-10-2-3-11(25(17,22)23)8-12(10)15(21)18-5-4-16-13(18)9-14(20)19(16)6-7-24-16/h2-3,8,13H,4-7,9H2,1H3,(H2,17,22,23)/t13-,16+/m1/s1
InChIKeyUAGXYSQIONAKBX-CJNGLKHVSA-N
XLogP-0.18
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-6-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]pyrimidine-2,4-dione
CID 154820221
(1S,8R)-9-(4-chloro-1-methylpyrrole-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155506940
(1S,5R)-4-(4-chloro-3-methylbenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154820626
methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
CID 155506259
(1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155497530
(1S,8R)-9-[3-(1H-imidazol-2-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493635
3-(2,3-dimethylpiperidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 62124684
(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819633
(1S,5R)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155497797
4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 124606077
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562
4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide (CID 155504785) is 4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13.
What is the InChIKey of 4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide?
The InChIKey is UAGXYSQIONAKBX-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-10-2-3-11(25(17,22)23)8-12(10)15(21)18-5-4-16-13(18)9-14(20)19(16)6-7-24-16/h2-3,8,13H,4-7,9H2,1H3,(H2,17,22,23)/t13-,16+/m1/s1.
What are the key properties of 4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide?
4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide has a molecular weight of 365.41 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide is sourced from PubChem (CID 155504785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).