(1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one

C20H22N2O6S — CID 138966156

IUPAC(1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one
SMILESO=C1C[C@H]2C=C[C@]3(C[C@@H]4CCCC[C@H]4O[C@@H]13)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6S/c23-17-11-15-9-10-20(12-13-3-1-2-4-18(13)28-19(17)20)21(15)29(26,27)16-7-5-14(6-8-16)22(24)25/h5-10,13,15,18-19H,1-4,11-12H2/t13-,15+,18+,19-,20+/m0/s1
InChIKeyASCJSKBVRNWCAT-AYHUEBJRSA-N
MW418.47 g/mol
LogP2.58
Rot. Bonds3

About (1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one

(1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one (PubChem CID 138966156) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is (1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one.

Molecular Properties

Compound Name(1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one
PubChem CID138966156
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name(1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one
SMILESO=C1C[C@H]2C=C[C@]3(C[C@@H]4CCCC[C@H]4O[C@@H]13)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6S/c23-17-11-15-9-10-20(12-13-3-1-2-4-18(13)28-19(17)20)21(15)29(26,27)16-7-5-14(6-8-16)22(24)25/h5-10,13,15,18-19H,1-4,11-12H2/t13-,15+,18+,19-,20+/m0/s1
InChIKeyASCJSKBVRNWCAT-AYHUEBJRSA-N
XLogP2.58
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one?
The IUPAC name of (1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one (CID 138966156) is (1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one.
What is the SMILES notation for (1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one?
The canonical SMILES for (1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one is O=C1C[C@H]2C=C[C@]3(C[C@@H]4CCCC[C@H]4O[C@@H]13)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one?
The InChIKey is ASCJSKBVRNWCAT-AYHUEBJRSA-N. The full InChI is InChI=1S/C20H22N2O6S/c23-17-11-15-9-10-20(12-13-3-1-2-4-18(13)28-19(17)20)21(15)29(26,27)16-7-5-14(6-8-16)22(24)25/h5-10,13,15,18-19H,1-4,11-12H2/t13-,15+,18+,19-,20+/m0/s1.
What are the key properties of (1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one?
(1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one has a molecular weight of 418.47 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,10R,13S)-16-(4-nitrophenyl)sulfonyl-9-oxa-16-azatetracyclo[11.2.1.01,10.03,8]hexadec-14-en-11-one is sourced from PubChem (CID 138966156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).