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

C21H20N4O4S — CID 155554809

IUPACN-[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
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NC4CC4)nc13)C(=O)N2C
InChIInChI=1S/C21H20N4O4S/c1-25-15-10-9-14(24-30(27,28)17-6-4-3-5-16(17)29-2)20-19(15)13(21(25)26)11-18(23-20)22-12-7-8-12/h3-6,9-12,24H,7-8H2,1-2H3,(H,22,23)
InChIKeyBXLYCOAELGHYBW-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.21
Rot. Bonds6

About 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

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 (PubChem CID 155554809) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155554809
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-[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
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NC4CC4)nc13)C(=O)N2C
InChIInChI=1S/C21H20N4O4S/c1-25-15-10-9-14(24-30(27,28)17-6-4-3-5-16(17)29-2)20-19(15)13(21(25)26)11-18(23-20)22-12-7-8-12/h3-6,9-12,24H,7-8H2,1-2H3,(H,22,23)
InChIKeyBXLYCOAELGHYBW-UHFFFAOYSA-N
XLogP3.21
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NC4CC4)nc13)C(=O)N2C.
What is the InChIKey of 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?
The InChIKey is BXLYCOAELGHYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-25-15-10-9-14(24-30(27,28)17-6-4-3-5-16(17)29-2)20-19(15)13(21(25)26)11-18(23-20)22-12-7-8-12/h3-6,9-12,24H,7-8H2,1-2H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 424.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155554809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).