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

C29H34N6O2S — CID 68980151

IUPAC3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)NCCCN4CCCC4)c3)nnc2c1
InChIInChI=1S/C29H34N6O2S/c1-20-9-6-10-21(2)27(20)23-17-22(3)28-26(18-23)33-34-29(32-28)31-24-11-7-12-25(19-24)38(36,37)30-13-8-16-35-14-4-5-15-35/h6-7,9-12,17-19,30H,4-5,8,13-16H2,1-3H3,(H,31,32,34)
InChIKeyAYTSMRHSQXNKRS-UHFFFAOYSA-N
MW530.70 g/mol
LogP5.12
Rot. Bonds9

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

3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 68980151) has the molecular formula C29H34N6O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID68980151
Molecular FormulaC29H34N6O2S
Molecular Weight530.70 g/mol
Exact Mass530.25
IUPAC Name3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)NCCCN4CCCC4)c3)nnc2c1
InChIInChI=1S/C29H34N6O2S/c1-20-9-6-10-21(2)27(20)23-17-22(3)28-26(18-23)33-34-29(32-28)31-24-11-7-12-25(19-24)38(36,37)30-13-8-16-35-14-4-5-15-35/h6-7,9-12,17-19,30H,4-5,8,13-16H2,1-3H3,(H,31,32,34)
InChIKeyAYTSMRHSQXNKRS-UHFFFAOYSA-N
XLogP5.12
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 68980151) is 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)NCCCN4CCCC4)c3)nnc2c1.
What is the InChIKey of 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is AYTSMRHSQXNKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2S/c1-20-9-6-10-21(2)27(20)23-17-22(3)28-26(18-23)33-34-29(32-28)31-24-11-7-12-25(19-24)38(36,37)30-13-8-16-35-14-4-5-15-35/h6-7,9-12,17-19,30H,4-5,8,13-16H2,1-3H3,(H,31,32,34).
What are the key properties of 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 530.70 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 68980151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).