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

C26H27FN6O3S — CID 11620615

IUPAC4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1cc(O)ccc1F
InChIInChI=1S/C26H27FN6O3S/c1-17-14-24-25(16-21(17)22-15-19(34)6-9-23(22)27)31-32-26(30-24)29-18-4-7-20(8-5-18)37(35,36)28-10-13-33-11-2-3-12-33/h4-9,14-16,28,34H,2-3,10-13H2,1H3,(H,29,30,32)
InChIKeySNPBHDKSFYPTLG-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.96
Rot. Bonds8

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

4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 11620615) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID11620615
Molecular FormulaC26H27FN6O3S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1cc(O)ccc1F
InChIInChI=1S/C26H27FN6O3S/c1-17-14-24-25(16-21(17)22-15-19(34)6-9-23(22)27)31-32-26(30-24)29-18-4-7-20(8-5-18)37(35,36)28-10-13-33-11-2-3-12-33/h4-9,14-16,28,34H,2-3,10-13H2,1H3,(H,29,30,32)
InChIKeySNPBHDKSFYPTLG-UHFFFAOYSA-N
XLogP3.96
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 11620615) is 4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1cc(O)ccc1F.
What is the InChIKey of 4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is SNPBHDKSFYPTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-17-14-24-25(16-21(17)22-15-19(34)6-9-23(22)27)31-32-26(30-24)29-18-4-7-20(8-5-18)37(35,36)28-10-13-33-11-2-3-12-33/h4-9,14-16,28,34H,2-3,10-13H2,1H3,(H,29,30,32).
What are the key properties of 4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 522.61 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-fluoro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 11620615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).