(1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C20H22N2O5S — CID 75410162

IUPAC(1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCOCCN1C(=O)[C@@H]2C[C@@H](CN2S(=O)(=O)c2ccccc2)Oc2ccccc21
InChIInChI=1S/C20H22N2O5S/c1-26-12-11-21-17-9-5-6-10-19(17)27-15-13-18(20(21)23)22(14-15)28(24,25)16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3/t15-,18-/m0/s1
InChIKeyCNAHWNOUVPHHDH-YJBOKZPZSA-N
MW402.47 g/mol
LogP1.89
Rot. Bonds5

About (1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75410162) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75410162
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCOCCN1C(=O)[C@@H]2C[C@@H](CN2S(=O)(=O)c2ccccc2)Oc2ccccc21
InChIInChI=1S/C20H22N2O5S/c1-26-12-11-21-17-9-5-6-10-19(17)27-15-13-18(20(21)23)22(14-15)28(24,25)16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3/t15-,18-/m0/s1
InChIKeyCNAHWNOUVPHHDH-YJBOKZPZSA-N
XLogP1.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid
CID 75410042
12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163072690
12-(3,3-dimethylbutanoyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798483
4-[[9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-12-yl]methyl]benzoic acid
CID 162797918
(1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410360
9-(2-methoxyethyl)-12-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163000608
(1S,11S)-12-methylsulfonyl-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410103
9,12-dibenzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798558
2-amino-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 141178807
(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 91735833
9-(cyclopropylmethyl)-12-[(2-methoxyphenyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162945426
9-benzyl-12-(3,3-dimethylbutanoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162811046

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75410162) is (1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for (1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is COCCN1C(=O)[C@@H]2C[C@@H](CN2S(=O)(=O)c2ccccc2)Oc2ccccc21.
What is the InChIKey of (1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is CNAHWNOUVPHHDH-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-26-12-11-21-17-9-5-6-10-19(17)27-15-13-18(20(21)23)22(14-15)28(24,25)16-7-3-2-4-8-16/h2-10,15,18H,11-14H2,1H3/t15-,18-/m0/s1.
What are the key properties of (1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 402.47 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).