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

C28H29N7O2S — CID 11699351

IUPAC4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1ccc(C#N)cc1-c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1C
InChIInChI=1S/C28H29N7O2S/c1-19-5-6-21(18-29)16-24(19)25-17-27-26(15-20(25)2)32-28(34-33-27)31-22-7-9-23(10-8-22)38(36,37)30-11-14-35-12-3-4-13-35/h5-10,15-17,30H,3-4,11-14H2,1-2H3,(H,31,32,34)
InChIKeyRBLSRJBFMKCOGQ-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.30
Rot. Bonds8

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

4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 11699351) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID11699351
Molecular FormulaC28H29N7O2S
Molecular Weight527.65 g/mol
Exact Mass527.21
IUPAC Name4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1ccc(C#N)cc1-c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1C
InChIInChI=1S/C28H29N7O2S/c1-19-5-6-21(18-29)16-24(19)25-17-27-26(15-20(25)2)32-28(34-33-27)31-22-7-9-23(10-8-22)38(36,37)30-11-14-35-12-3-4-13-35/h5-10,15-17,30H,3-4,11-14H2,1-2H3,(H,31,32,34)
InChIKeyRBLSRJBFMKCOGQ-UHFFFAOYSA-N
XLogP4.30
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 11699351) is 4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is Cc1ccc(C#N)cc1-c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1C.
What is the InChIKey of 4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is RBLSRJBFMKCOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-19-5-6-21(18-29)16-24(19)25-17-27-26(15-20(25)2)32-28(34-33-27)31-22-7-9-23(10-8-22)38(36,37)30-11-14-35-12-3-4-13-35/h5-10,15-17,30H,3-4,11-14H2,1-2H3,(H,31,32,34).
What are the key properties of 4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 527.65 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(5-cyano-2-methylphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 11699351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).