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

C22H19N5O4S — CID 155519805

IUPAC2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C)c4)nc13)C(=O)N2C
InChIInChI=1S/C22H19N5O4S/c1-26-12-13(11-23-26)16-10-14-20-17(27(2)22(14)28)9-8-15(21(20)24-16)25-32(29,30)19-7-5-4-6-18(19)31-3/h4-12,25H,1-3H3
InChIKeyNHJUIECVXMWTRW-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.03
Rot. Bonds5

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

2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide (PubChem CID 155519805) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
PubChem CID155519805
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C)c4)nc13)C(=O)N2C
InChIInChI=1S/C22H19N5O4S/c1-26-12-13(11-23-26)16-10-14-20-17(27(2)22(14)28)9-8-15(21(20)24-16)25-32(29,30)19-7-5-4-6-18(19)31-3/h4-12,25H,1-3H3
InChIKeyNHJUIECVXMWTRW-UHFFFAOYSA-N
XLogP3.03
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
CID 145829181
2-methoxy-N-(1-methyl-4-(4-methyl-1H-imidazol-1-yl)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinolin-6-yl)benzenesulfonamide
CID 145925666
2-methoxy-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide
CID 155513363
2-methoxy-N-[2-methyl-6-[(1-methylpiperidin-4-yl)methylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
CID 155539828
2-methoxy-N-[2-methyl-3-oxo-6-(2-piperidin-1-ylethylamino)-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
CID 155546620
N-[6-(cyclopropylamino)-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 155554809
N-[6-(tert-butylamino)-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 155556217
2-methoxy-N-[2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
CID 155512187
N-(6-chloro-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 155514491
2-methoxy-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155518530
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
N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
CID 155523212

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide (CID 155519805) is 2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C)c4)nc13)C(=O)N2C.
What is the InChIKey of 2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
The InChIKey is NHJUIECVXMWTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-26-12-13(11-23-26)16-10-14-20-17(27(2)22(14)28)9-8-15(21(20)24-16)25-32(29,30)19-7-5-4-6-18(19)31-3/h4-12,25H,1-3H3.
What are the key properties of 2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide?
2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide has a molecular weight of 449.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-methyl-6-(1-methylpyrazol-4-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide is sourced from PubChem (CID 155519805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).