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

C28H31ClN6O3S — CID 11577746

IUPAC4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCCN(CCN1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cc1
InChIInChI=1S/C28H31ClN6O3S/c1-3-35(15-14-34-12-4-5-13-34)39(37,38)23-9-6-21(7-10-23)30-28-31-27-19(2)16-20(17-26(27)32-33-28)24-18-22(36)8-11-25(24)29/h6-11,16-18,36H,3-5,12-15H2,1-2H3,(H,30,31,33)
InChIKeyBGKZQFXBRTXGLE-UHFFFAOYSA-N
MW567.12 g/mol
LogP5.21
Rot. Bonds9

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

4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 11577746) has the molecular formula C28H31ClN6O3S and a molecular weight of 567.12 g/mol. Its IUPAC name is 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID11577746
Molecular FormulaC28H31ClN6O3S
Molecular Weight567.12 g/mol
Exact Mass566.19
IUPAC Name4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCCN(CCN1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cc1
InChIInChI=1S/C28H31ClN6O3S/c1-3-35(15-14-34-12-4-5-13-34)39(37,38)23-9-6-21(7-10-23)30-28-31-27-19(2)16-20(17-26(27)32-33-28)24-18-22(36)8-11-25(24)29/h6-11,16-18,36H,3-5,12-15H2,1-2H3,(H,30,31,33)
InChIKeyBGKZQFXBRTXGLE-UHFFFAOYSA-N
XLogP5.21
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.12
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 11577746) is 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is CCN(CCN1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cc1.
What is the InChIKey of 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is BGKZQFXBRTXGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O3S/c1-3-35(15-14-34-12-4-5-13-34)39(37,38)23-9-6-21(7-10-23)30-28-31-27-19(2)16-20(17-26(27)32-33-28)24-18-22(36)8-11-25(24)29/h6-11,16-18,36H,3-5,12-15H2,1-2H3,(H,30,31,33).
What are the key properties of 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 567.12 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-ethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 11577746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).