8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one

C18H19N5O4S — CID 127040006

IUPAC8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one
SMILESCOc1cccc(Nc2c3c(nc4c(C)c(S(C)(=O)=O)nn24)CCNC3=O)c1
InChIInChI=1S/C18H19N5O4S/c1-10-15-21-13-7-8-19-17(24)14(13)16(23(15)22-18(10)28(3,25)26)20-11-5-4-6-12(9-11)27-2/h4-6,9,20H,7-8H2,1-3H3,(H,19,24)
InChIKeyRKHLITOQHDGEOE-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.48
Rot. Bonds4

About 8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one

8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one (PubChem CID 127040006) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one.

Molecular Properties

Compound Name8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one
PubChem CID127040006
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one
SMILESCOc1cccc(Nc2c3c(nc4c(C)c(S(C)(=O)=O)nn24)CCNC3=O)c1
InChIInChI=1S/C18H19N5O4S/c1-10-15-21-13-7-8-19-17(24)14(13)16(23(15)22-18(10)28(3,25)26)20-11-5-4-6-12(9-11)27-2/h4-6,9,20H,7-8H2,1-3H3,(H,19,24)
InChIKeyRKHLITOQHDGEOE-UHFFFAOYSA-N
XLogP1.48
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one with MolForge

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Related Compounds

2-[3-(Dimethylcarbamoyl)phenyl]sulfonyl-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127039007
7-(3-Methoxyanilino)-3-methyl-2-methylsulfonylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127038665
2-(Benzenesulfonyl)-7-(3-methoxyanilino)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127039005
7-(3-Methoxyanilino)-2-methylsulfonyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127039663
N-(2-(6-((2-((3-methoxyphenyl)amino)-2-oxoethyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)benzamide
CID 18562828
4-[[1-[(4-methoxyphenyl)methyl]-5-methylsulfonylpyrazolo[3,4-b]pyridin-6-yl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 176017298
6-methyl-N-[3-(2-methylsulfonylethoxy)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 56326573
5,7-Dimethyl-6-[3-[3-(2-methylsulfonylethoxy)anilino]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56343960

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one?
The IUPAC name of 8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one (CID 127040006) is 8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one.
What is the SMILES notation for 8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one?
The canonical SMILES for 8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one is COc1cccc(Nc2c3c(nc4c(C)c(S(C)(=O)=O)nn24)CCNC3=O)c1.
What is the InChIKey of 8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one?
The InChIKey is RKHLITOQHDGEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-10-15-21-13-7-8-19-17(24)14(13)16(23(15)22-18(10)28(3,25)26)20-11-5-4-6-12(9-11)27-2/h4-6,9,20H,7-8H2,1-3H3,(H,19,24).
What are the key properties of 8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one?
8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one has a molecular weight of 401.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyanilino)-4-methyl-5-methylsulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-10-one is sourced from PubChem (CID 127040006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).