2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

C21H21N3O4S — CID 133158987

IUPAC2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCNS(=O)(=O)c1ccc(C)c(NC(=O)c2cn3c4c(cccc4c2=O)CC3C)c1
InChIInChI=1S/C21H21N3O4S/c1-12-7-8-15(29(27,28)22-3)10-18(12)23-21(26)17-11-24-13(2)9-14-5-4-6-16(19(14)24)20(17)25/h4-8,10-11,13,22H,9H2,1-3H3,(H,23,26)
InChIKeySGASMTPUZGAPIL-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.59
Rot. Bonds4

About 2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (PubChem CID 133158987) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
PubChem CID133158987
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCNS(=O)(=O)c1ccc(C)c(NC(=O)c2cn3c4c(cccc4c2=O)CC3C)c1
InChIInChI=1S/C21H21N3O4S/c1-12-7-8-15(29(27,28)22-3)10-18(12)23-21(26)17-11-24-13(2)9-14-5-4-6-16(19(14)24)20(17)25/h4-8,10-11,13,22H,9H2,1-3H3,(H,23,26)
InChIKeySGASMTPUZGAPIL-UHFFFAOYSA-N
XLogP2.59
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N,2-dimethyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 93046289
(2S)-N-(2-bromophenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878876
(2S)-N-(2,5-dimethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878775
(2R)-N-(3-acetylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878787
(2R)-N-(4-bromo-2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801664
N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 133197655
(2R)-N-(4-carbamoylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878901
(2S)-N-butyl-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878679
(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801670
(2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100769761
(2S)-N-[4-(2-amino-2-oxoethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100769835
(2R)-1-(benzenesulfonyl)-2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 100766947

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The IUPAC name of 2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (CID 133158987) is 2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The canonical SMILES for 2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is CNS(=O)(=O)c1ccc(C)c(NC(=O)c2cn3c4c(cccc4c2=O)CC3C)c1.
What is the InChIKey of 2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The InChIKey is SGASMTPUZGAPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12-7-8-15(29(27,28)22-3)10-18(12)23-21(26)17-11-24-13(2)9-14-5-4-6-16(19(14)24)20(17)25/h4-8,10-11,13,22H,9H2,1-3H3,(H,23,26).
What are the key properties of 2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is sourced from PubChem (CID 133158987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).