N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide

C29H33N7O3S — CID 68980155

IUPACN-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide
SMILESCCN(N1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(NC(C)=O)c3n2)cc1
InChIInChI=1S/C29H33N7O3S/c1-5-36(35-15-6-7-16-35)40(38,39)24-13-11-23(12-14-24)31-29-32-28-25(30-21(4)37)17-22(18-26(28)33-34-29)27-19(2)9-8-10-20(27)3/h8-14,17-18H,5-7,15-16H2,1-4H3,(H,30,37)(H,31,32,34)
InChIKeyYEYAQYXYNWZZCV-UHFFFAOYSA-N
MW559.70 g/mol
LogP5.03
Rot. Bonds8

About N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide

N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide (PubChem CID 68980155) has the molecular formula C29H33N7O3S and a molecular weight of 559.70 g/mol. Its IUPAC name is N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide
PubChem CID68980155
Molecular FormulaC29H33N7O3S
Molecular Weight559.70 g/mol
Exact Mass559.24
IUPAC NameN-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide
SMILESCCN(N1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(NC(C)=O)c3n2)cc1
InChIInChI=1S/C29H33N7O3S/c1-5-36(35-15-6-7-16-35)40(38,39)24-13-11-23(12-14-24)31-29-32-28-25(30-21(4)37)17-22(18-26(28)33-34-29)27-19(2)9-8-10-20(27)3/h8-14,17-18H,5-7,15-16H2,1-4H3,(H,30,37)(H,31,32,34)
InChIKeyYEYAQYXYNWZZCV-UHFFFAOYSA-N
XLogP5.03
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[5-acetamido-7-(2,6-dimethylphenyl)-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
CID 59837791
7-(2,6-dichlorophenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]-1,2,4-benzotriazin-3-amine
CID 11606475
7-(2,6-dimethylphenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-benzotriazin-3-amine
CID 70952353
4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol
CID 143121892
4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 68981051
3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 68980151
5-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-1-(3-pyrrolidin-1-ylpropyl)pyridin-2-one
CID 59837655
N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide
CID 67429342
4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 68984683
7-(2,6-dimethylphenyl)-5-methyl-N-pyridin-4-yl-1,2,4-benzotriazin-3-amine;molecular hydrogen
CID 143121771
tert-butyl 4-[3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 59837785
3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 59837738

Frequently Asked Questions

What is the IUPAC name of N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide?
The IUPAC name of N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide (CID 68980155) is N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide.
What is the SMILES notation for N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide?
The canonical SMILES for N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide is CCN(N1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(NC(C)=O)c3n2)cc1.
What is the InChIKey of N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide?
The InChIKey is YEYAQYXYNWZZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-5-36(35-15-6-7-16-35)40(38,39)24-13-11-23(12-14-24)31-29-32-28-25(30-21(4)37)17-22(18-26(28)33-34-29)27-19(2)9-8-10-20(27)3/h8-14,17-18H,5-7,15-16H2,1-4H3,(H,30,37)(H,31,32,34).
What are the key properties of N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide?
N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide has a molecular weight of 559.70 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2,6-dimethylphenyl)-3-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]-1,2,4-benzotriazin-5-yl]acetamide is sourced from PubChem (CID 68980155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).