4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C26H26Cl2N6O2S — CID 11541324

IUPAC4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIInChI=1S/C26H26Cl2N6O2S/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)31-26(33-32-23)30-19-7-9-20(10-8-19)37(35,36)29-11-14-34-12-2-3-13-34/h4-10,15-16,29H,2-3,11-14H2,1H3,(H,30,31,33)
InChIKeyPLKBPPWRKVPIKS-UHFFFAOYSA-N
MW557.51 g/mol
LogP5.42
Rot. Bonds8

About 4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 11541324) has the molecular formula C26H26Cl2N6O2S and a molecular weight of 557.51 g/mol. Its IUPAC name is 4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID11541324
Molecular FormulaC26H26Cl2N6O2S
Molecular Weight557.51 g/mol
Exact Mass556.12
IUPAC Name4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
InChIInChI=1S/C26H26Cl2N6O2S/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)31-26(33-32-23)30-19-7-9-20(10-8-19)37(35,36)29-11-14-34-12-2-3-13-34/h4-10,15-16,29H,2-3,11-14H2,1H3,(H,30,31,33)
InChIKeyPLKBPPWRKVPIKS-UHFFFAOYSA-N
XLogP5.42
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-methyl-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11526872
4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-ethyl-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11577746
4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11584678
3-(7-(2,6-Dimethylphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)benzenesulfonamide
CID 11676103
4-(7-(2,6-dichloro-3-hydroxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11678625
4-(7-(5-cyano-2-methylphenyl)-6-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11699351
4-(7-(5-cyano-2-methylphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 11713440
4-(7-(2,6-dimethylphenyl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 16040366
7-(2,6-dimethylphenyl)-5-methyl-N-(3-(piperazin-1-ylsulfonyl)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 44419397
7-(2,6-dimethylphenyl)-5-methyl-N-(4-(piperazin-1-ylsulfonyl)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 44419398
7-(2,6-dimethylphenyl)-5-methyl-N-(3-(4-methylpiperazin-1-ylsulfonyl)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 44419442
7-(2,6-dimethylphenyl)-5-methyl-N-(4-(4-methylpiperazin-1-ylsulfonyl)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 44419450

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 11541324) is 4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12.
What is the InChIKey of 4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is PLKBPPWRKVPIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2S/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)31-26(33-32-23)30-19-7-9-20(10-8-19)37(35,36)29-11-14-34-12-2-3-13-34/h4-10,15-16,29H,2-3,11-14H2,1H3,(H,30,31,33).
What are the key properties of 4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 557.51 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 11541324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).