17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene

C24H21N3O4S — CID 177385748

IUPAC17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene
SMILESCc1ccc2[nH]c3c(c2c1)-c1ccccc1CCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C3
InChIInChI=1S/C24H21N3O4S/c1-16-10-11-20-19(14-16)24-18-7-3-2-6-17(18)12-13-26(15-21(24)25-20)32(30,31)23-9-5-4-8-22(23)27(28)29/h2-11,14,25H,12-13,15H2,1H3
InChIKeyAUMCLWBGXOXCCR-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.80
Rot. Bonds3

About 17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene

17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene (PubChem CID 177385748) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene.

Molecular Properties

Compound Name17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene
PubChem CID177385748
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene
SMILESCc1ccc2[nH]c3c(c2c1)-c1ccccc1CCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C3
InChIInChI=1S/C24H21N3O4S/c1-16-10-11-20-19(14-16)24-18-7-3-2-6-17(18)12-13-26(15-21(24)25-20)32(30,31)23-9-5-4-8-22(23)27(28)29/h2-11,14,25H,12-13,15H2,1H3
InChIKeyAUMCLWBGXOXCCR-UHFFFAOYSA-N
XLogP4.80
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene?
The IUPAC name of 17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene (CID 177385748) is 17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene.
What is the SMILES notation for 17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene?
The canonical SMILES for 17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene is Cc1ccc2[nH]c3c(c2c1)-c1ccccc1CCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C3.
What is the InChIKey of 17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene?
The InChIKey is AUMCLWBGXOXCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-16-10-11-20-19(14-16)24-18-7-3-2-6-17(18)12-13-26(15-21(24)25-20)32(30,31)23-9-5-4-8-22(23)27(28)29/h2-11,14,25H,12-13,15H2,1H3.
What are the key properties of 17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene?
17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene has a molecular weight of 447.52 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-10-(2-nitrophenyl)sulfonyl-10,13-diazatetracyclo[10.7.0.02,7.014,19]nonadeca-1(12),2,4,6,14(19),15,17-heptaene is sourced from PubChem (CID 177385748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).