2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid

C19H25N3O7S — CID 155939693

IUPAC2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid
SMILESCc1cc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc(S(N)(=O)=O)c1C.O=CO
InChIInChI=1S/C18H23N3O5S.CH2O2/c1-11-8-13(9-14(12(11)2)27(19,24)25)17(23)20-6-4-18-15(20)10-16(22)21(18)5-3-7-26-18;2-1-3/h8-9,15H,3-7,10H2,1-2H3,(H2,19,24,25);1H,(H,2,3)/t15-,18+;/m1./s1
InChIKeyJXOISOXGELXUJJ-CFILVAQYSA-N
MW439.49 g/mol
LogP0.22
Rot. Bonds2

About 2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid

2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid (PubChem CID 155939693) has the molecular formula C19H25N3O7S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid
PubChem CID155939693
Molecular FormulaC19H25N3O7S
Molecular Weight439.49 g/mol
Exact Mass439.14
IUPAC Name2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid
SMILESCc1cc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc(S(N)(=O)=O)c1C.O=CO
InChIInChI=1S/C18H23N3O5S.CH2O2/c1-11-8-13(9-14(12(11)2)27(19,24)25)17(23)20-6-4-18-15(20)10-16(22)21(18)5-3-7-26-18;2-1-3/h8-9,15H,3-7,10H2,1-2H3,(H2,19,24,25);1H,(H,2,3)/t15-,18+;/m1./s1
InChIKeyJXOISOXGELXUJJ-CFILVAQYSA-N
XLogP0.22
TPSA147.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid with MolForge

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Related Compounds

(1S,5R)-4-(4-chloro-3-methylbenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154820626
methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate
CID 155504187
4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide
CID 155504785
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-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid
CID 155939957
(1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155915399
(1S,5R)-4-(quinoline-6-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154823163
(1S,5R)-4-(2-methoxybenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819291
(1S,5R)-4-(1-oxo-2,3-dihydroindene-4-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154817609
(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
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,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819633

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid?
The IUPAC name of 2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid (CID 155939693) is 2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid.
What is the SMILES notation for 2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid?
The canonical SMILES for 2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid is Cc1cc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc(S(N)(=O)=O)c1C.O=CO.
What is the InChIKey of 2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid?
The InChIKey is JXOISOXGELXUJJ-CFILVAQYSA-N. The full InChI is InChI=1S/C18H23N3O5S.CH2O2/c1-11-8-13(9-14(12(11)2)27(19,24)25)17(23)20-6-4-18-15(20)10-16(22)21(18)5-3-7-26-18;2-1-3/h8-9,15H,3-7,10H2,1-2H3,(H2,19,24,25);1H,(H,2,3)/t15-,18+;/m1./s1.
What are the key properties of 2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid?
2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid has a molecular weight of 439.49 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzenesulfonamide;formic acid is sourced from PubChem (CID 155939693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).