(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid

C19H24N2O7S — CID 155939383

IUPAC(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13.O=CO
InChIInChI=1S/C18H22N2O5S.CH2O2/c21-16(7-12-26(23,24)14-5-2-1-3-6-14)19-10-8-18-15(19)13-17(22)20(18)9-4-11-25-18;2-1-3/h1-3,5-6,15H,4,7-13H2;1H,(H,2,3)/t15-,18+;/m1./s1
InChIKeyGFULNJKQKNSAGT-CFILVAQYSA-N
MW424.48 g/mol
LogP0.50
Rot. Bonds4

About (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid

(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid (PubChem CID 155939383) has the molecular formula C19H24N2O7S and a molecular weight of 424.48 g/mol. Its IUPAC name is (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid.

Molecular Properties

Compound Name(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid
PubChem CID155939383
Molecular FormulaC19H24N2O7S
Molecular Weight424.48 g/mol
Exact Mass424.13
IUPAC Name(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13.O=CO
InChIInChI=1S/C18H22N2O5S.CH2O2/c21-16(7-12-26(23,24)14-5-2-1-3-6-14)19-10-8-18-15(19)13-17(22)20(18)9-4-11-25-18;2-1-3/h1-3,5-6,15H,4,7-13H2;1H,(H,2,3)/t15-,18+;/m1./s1
InChIKeyGFULNJKQKNSAGT-CFILVAQYSA-N
XLogP0.50
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid?
The IUPAC name of (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid (CID 155939383) is (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid.
What is the SMILES notation for (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid?
The canonical SMILES for (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid is O=C(CCS(=O)(=O)c1ccccc1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13.O=CO.
What is the InChIKey of (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid?
The InChIKey is GFULNJKQKNSAGT-CFILVAQYSA-N. The full InChI is InChI=1S/C18H22N2O5S.CH2O2/c21-16(7-12-26(23,24)14-5-2-1-3-6-14)19-10-8-18-15(19)13-17(22)20(18)9-4-11-25-18;2-1-3/h1-3,5-6,15H,4,7-13H2;1H,(H,2,3)/t15-,18+;/m1./s1.
What are the key properties of (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid?
(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid has a molecular weight of 424.48 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one;formic acid is sourced from PubChem (CID 155939383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).