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

C22H24N4O4S — CID 155556217

IUPACN-[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
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NC(C)(C)C)nc13)C(=O)N2C
InChIInChI=1S/C22H24N4O4S/c1-22(2,3)24-18-12-13-19-15(26(4)21(13)27)11-10-14(20(19)23-18)25-31(28,29)17-9-7-6-8-16(17)30-5/h6-12,25H,1-5H3,(H,23,24)
InChIKeyUWXALIJYURYGEY-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.84
Rot. Bonds5

About 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

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 (PubChem CID 155556217) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155556217
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[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
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NC(C)(C)C)nc13)C(=O)N2C
InChIInChI=1S/C22H24N4O4S/c1-22(2,3)24-18-12-13-19-15(26(4)21(13)27)11-10-14(20(19)23-18)25-31(28,29)17-9-7-6-8-16(17)30-5/h6-12,25H,1-5H3,(H,23,24)
InChIKeyUWXALIJYURYGEY-UHFFFAOYSA-N
XLogP3.84
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NC(C)(C)C)nc13)C(=O)N2C.
What is the InChIKey of 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?
The InChIKey is UWXALIJYURYGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-22(2,3)24-18-12-13-19-15(26(4)21(13)27)11-10-14(20(19)23-18)25-31(28,29)17-9-7-6-8-16(17)30-5/h6-12,25H,1-5H3,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 440.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155556217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).