N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide

C17H14N4O4S — CID 21190176

IUPACN-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cn2c(=O)c3cccc4ncc(c2=O)n43)cc1
InChIInChI=1S/C17H14N4O4S/c1-26(24,25)19-12-7-5-11(6-8-12)10-20-16(22)13-3-2-4-15-18-9-14(17(20)23)21(13)15/h2-9,19H,10H2,1H3
InChIKeyFFBBMKQJLAYTOT-UHFFFAOYSA-N
MW370.39 g/mol
LogP0.87
Rot. Bonds4

About N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide

N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide (PubChem CID 21190176) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide
PubChem CID21190176
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC NameN-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cn2c(=O)c3cccc4ncc(c2=O)n43)cc1
InChIInChI=1S/C17H14N4O4S/c1-26(24,25)19-12-7-5-11(6-8-12)10-20-16(22)13-3-2-4-15-18-9-14(17(20)23)21(13)15/h2-9,19H,10H2,1H3
InChIKeyFFBBMKQJLAYTOT-UHFFFAOYSA-N
XLogP0.87
TPSA102.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide
CID 21190133
N-[4-[[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-yl]methyl]phenyl]methanesulfonamide
CID 69107790
N-[4-(pyridin-4-ylmethyl)phenyl]methanesulfonamide
CID 56920768
N-[4-(aminomethyl)phenyl]methanesulfonamide;ethane
CID 142116771
N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide
CID 58597194
N-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 23545958
N-[4-[[3-[(4-tert-butylphenyl)methyl]-2-oxoimidazolidin-1-yl]methyl]phenyl]methanesulfonamide
CID 11949830
N-[6-[(4-chlorophenyl)methylamino]-3-pyridinyl]methanesulfonamide
CID 113012323
N-[4-(hydrazinylmethyl)phenyl]methanesulfonamide
CID 67149033
N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]methanesulfonamide
CID 110735545
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide
CID 86615647

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide (CID 21190176) is N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cn2c(=O)c3cccc4ncc(c2=O)n43)cc1.
What is the InChIKey of N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is FFBBMKQJLAYTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-26(24,25)19-12-7-5-11(6-8-12)10-20-16(22)13-3-2-4-15-18-9-14(17(20)23)21(13)15/h2-9,19H,10H2,1H3.
What are the key properties of N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide?
N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 370.39 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 21190176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).