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

C18H22N2O5S — CID 155498796

IUPAC(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C18H22N2O5S/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/h1-3,5-6,15H,4,7-13H2/t15-,18+/m1/s1
InChIKeyKTKNUTIPGWHGTG-QAPCUYQASA-N
MW378.45 g/mol
LogP0.80
Rot. Bonds4

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

(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 155498796) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 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.

Molecular Properties

Compound Name(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID155498796
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C18H22N2O5S/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/h1-3,5-6,15H,4,7-13H2/t15-,18+/m1/s1
InChIKeyKTKNUTIPGWHGTG-QAPCUYQASA-N
XLogP0.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 155498796) is (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
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?
The canonical SMILES for (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is O=C(CCS(=O)(=O)c1ccccc1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is KTKNUTIPGWHGTG-QAPCUYQASA-N. The full InChI is InChI=1S/C18H22N2O5S/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/h1-3,5-6,15H,4,7-13H2/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?
(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 378.45 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 155498796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).