N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide

C22H17N3O5S — CID 155520501

IUPACN-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4ccoc4)nc13)C(=O)N2C
InChIInChI=1S/C22H17N3O5S/c1-25-17-8-7-15(24-31(27,28)19-6-4-3-5-18(19)29-2)21-20(17)14(22(25)26)11-16(23-21)13-9-10-30-12-13/h3-12,24H,1-2H3
InChIKeyAGYOSFDXQQUBHR-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.89
Rot. Bonds5

About N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide

N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide (PubChem CID 155520501) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide
PubChem CID155520501
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC NameN-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4ccoc4)nc13)C(=O)N2C
InChIInChI=1S/C22H17N3O5S/c1-25-17-8-7-15(24-31(27,28)19-6-4-3-5-18(19)29-2)21-20(17)14(22(25)26)11-16(23-21)13-9-10-30-12-13/h3-12,24H,1-2H3
InChIKeyAGYOSFDXQQUBHR-UHFFFAOYSA-N
XLogP3.89
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide (CID 155520501) is N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4ccoc4)nc13)C(=O)N2C.
What is the InChIKey of N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide?
The InChIKey is AGYOSFDXQQUBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-25-17-8-7-15(24-31(27,28)19-6-4-3-5-18(19)29-2)21-20(17)14(22(25)26)11-16(23-21)13-9-10-30-12-13/h3-12,24H,1-2H3.
What are the key properties of N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide?
N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide has a molecular weight of 435.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(furan-3-yl)-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 155520501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).