N-(6-imidazol-1-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

C21H17N5O4S — CID 155564141

IUPACN-(6-imidazol-1-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(-n4ccnc4)nc13)C(=O)N2C
InChIInChI=1S/C21H17N5O4S/c1-25-15-8-7-14(24-31(28,29)17-6-4-3-5-16(17)30-2)20-19(15)13(21(25)27)11-18(23-20)26-10-9-22-12-26/h3-12,24H,1-2H3
InChIKeyQARBKDTWLSJGOK-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.82
Rot. Bonds5

About N-(6-imidazol-1-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-imidazol-1-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 155564141) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-(6-imidazol-1-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-imidazol-1-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 CID155564141
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC NameN-(6-imidazol-1-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(-n4ccnc4)nc13)C(=O)N2C
InChIInChI=1S/C21H17N5O4S/c1-25-15-8-7-14(24-31(28,29)17-6-4-3-5-16(17)30-2)20-19(15)13(21(25)27)11-18(23-20)26-10-9-22-12-26/h3-12,24H,1-2H3
InChIKeyQARBKDTWLSJGOK-UHFFFAOYSA-N
XLogP2.82
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-imidazol-1-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-imidazol-1-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 155564141) is N-(6-imidazol-1-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-imidazol-1-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-imidazol-1-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(-n4ccnc4)nc13)C(=O)N2C.
What is the InChIKey of N-(6-imidazol-1-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 QARBKDTWLSJGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-25-15-8-7-14(24-31(28,29)17-6-4-3-5-16(17)30-2)20-19(15)13(21(25)27)11-18(23-20)26-10-9-22-12-26/h3-12,24H,1-2H3.
What are the key properties of N-(6-imidazol-1-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-imidazol-1-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 435.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-imidazol-1-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 155564141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).