10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

C18H16N2O3S — CID 11099885

IUPAC10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1c[nH]c2c1C13CC1CN(S(=O)(=O)c1ccccc1)C3=CC2=O
InChIInChI=1S/C18H16N2O3S/c1-11-9-19-17-14(21)7-15-18(16(11)17)8-12(18)10-20(15)24(22,23)13-5-3-2-4-6-13/h2-7,9,12,19H,8,10H2,1H3
InChIKeyVRRYPFUNOZUDIK-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.37
Rot. Bonds2

About 10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (PubChem CID 11099885) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.

Molecular Properties

Compound Name10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
PubChem CID11099885
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1c[nH]c2c1C13CC1CN(S(=O)(=O)c1ccccc1)C3=CC2=O
InChIInChI=1S/C18H16N2O3S/c1-11-9-19-17-14(21)7-15-18(16(11)17)8-12(18)10-20(15)24(22,23)13-5-3-2-4-6-13/h2-7,9,12,19H,8,10H2,1H3
InChIKeyVRRYPFUNOZUDIK-UHFFFAOYSA-N
XLogP2.37
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The IUPAC name of 10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (CID 11099885) is 10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.
What is the SMILES notation for 10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The canonical SMILES for 10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is Cc1c[nH]c2c1C13CC1CN(S(=O)(=O)c1ccccc1)C3=CC2=O.
What is the InChIKey of 10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The InChIKey is VRRYPFUNOZUDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-9-19-17-14(21)7-15-18(16(11)17)8-12(18)10-20(15)24(22,23)13-5-3-2-4-6-13/h2-7,9,12,19H,8,10H2,1H3.
What are the key properties of 10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one has a molecular weight of 340.40 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is sourced from PubChem (CID 11099885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).