3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol

C20H20N2O3S — CID 52913224

IUPAC3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(O)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C20H20N2O3S/c1-22-18-8-6-15(26(24,25)14-4-2-3-13(23)10-14)11-16(18)20-17-7-5-12(21-17)9-19(20)22/h2-4,6,8,10-12,17,21,23H,5,7,9H2,1H3
InChIKeyJEYBNNVZHSMLCJ-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.07
Rot. Bonds2

About 3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol

3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol (PubChem CID 52913224) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol.

Molecular Properties

Compound Name3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol
PubChem CID52913224
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(O)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C20H20N2O3S/c1-22-18-8-6-15(26(24,25)14-4-2-3-13(23)10-14)11-16(18)20-17-7-5-12(21-17)9-19(20)22/h2-4,6,8,10-12,17,21,23H,5,7,9H2,1H3
InChIKeyJEYBNNVZHSMLCJ-UHFFFAOYSA-N
XLogP3.07
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol?
The IUPAC name of 3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol (CID 52913224) is 3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol.
What is the SMILES notation for 3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol?
The canonical SMILES for 3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol is Cn1c2c(c3cc(S(=O)(=O)c4cccc(O)c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol?
The InChIKey is JEYBNNVZHSMLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-22-18-8-6-15(26(24,25)14-4-2-3-13(23)10-14)11-16(18)20-17-7-5-12(21-17)9-19(20)22/h2-4,6,8,10-12,17,21,23H,5,7,9H2,1H3.
What are the key properties of 3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol?
3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol has a molecular weight of 368.46 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]phenol is sourced from PubChem (CID 52913224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).