10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one

C22H19N7O5S — CID 158618330

IUPAC10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCNc2ccn3ncc(c3n2)-c2cccc(c2)N1
InChIInChI=1S/C22H19N7O5S/c30-21-14-27(35(33,34)19-7-2-1-6-18(19)29(31)32)11-9-23-20-8-10-28-22(26-20)17(13-24-28)15-4-3-5-16(12-15)25-21/h1-8,10,12-13H,9,11,14H2,(H,23,26)(H,25,30)
InChIKeyOIJFMKQMRDPJIT-UHFFFAOYSA-N
MW493.51 g/mol
LogP2.36
Rot. Bonds3

About 10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one

10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one (PubChem CID 158618330) has the molecular formula C22H19N7O5S and a molecular weight of 493.51 g/mol. Its IUPAC name is 10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one.

Molecular Properties

Compound Name10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one
PubChem CID158618330
Molecular FormulaC22H19N7O5S
Molecular Weight493.51 g/mol
Exact Mass493.12
IUPAC Name10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCNc2ccn3ncc(c3n2)-c2cccc(c2)N1
InChIInChI=1S/C22H19N7O5S/c30-21-14-27(35(33,34)19-7-2-1-6-18(19)29(31)32)11-9-23-20-8-10-28-22(26-20)17(13-24-28)15-4-3-5-16(12-15)25-21/h1-8,10,12-13H,9,11,14H2,(H,23,26)(H,25,30)
InChIKeyOIJFMKQMRDPJIT-UHFFFAOYSA-N
XLogP2.36
TPSA151.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one?
The IUPAC name of 10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one (CID 158618330) is 10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one.
What is the SMILES notation for 10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one?
The canonical SMILES for 10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one is O=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCNc2ccn3ncc(c3n2)-c2cccc(c2)N1.
What is the InChIKey of 10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one?
The InChIKey is OIJFMKQMRDPJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O5S/c30-21-14-27(35(33,34)19-7-2-1-6-18(19)29(31)32)11-9-23-20-8-10-28-22(26-20)17(13-24-28)15-4-3-5-16(12-15)25-21/h1-8,10,12-13H,9,11,14H2,(H,23,26)(H,25,30).
What are the key properties of 10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one?
10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one has a molecular weight of 493.51 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-nitrophenyl)sulfonyl-7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one is sourced from PubChem (CID 158618330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).