4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C27H29N7O5S — CID 59837678

IUPAC4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc([N+](=O)[O-])c2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)n[n+]([O-])c2c1
InChIInChI=1S/C27H29N7O5S/c1-18-6-5-7-19(2)25(18)20-16-23-26(24(17-20)34(36)37)30-27(31-33(23)35)29-21-8-10-22(11-9-21)40(38,39)28-12-15-32-13-3-4-14-32/h5-11,16-17,28H,3-4,12-15H2,1-2H3,(H,29,30,31)
InChIKeyJTWFQGDMFNGCDW-UHFFFAOYSA-N
MW563.64 g/mol
LogP3.57
Rot. Bonds9

About 4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 59837678) has the molecular formula C27H29N7O5S and a molecular weight of 563.64 g/mol. Its IUPAC name is 4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID59837678
Molecular FormulaC27H29N7O5S
Molecular Weight563.64 g/mol
Exact Mass563.20
IUPAC Name4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cccc(C)c1-c1cc([N+](=O)[O-])c2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)n[n+]([O-])c2c1
InChIInChI=1S/C27H29N7O5S/c1-18-6-5-7-19(2)25(18)20-16-23-26(24(17-20)34(36)37)30-27(31-33(23)35)29-21-8-10-22(11-9-21)40(38,39)28-12-15-32-13-3-4-14-32/h5-11,16-17,28H,3-4,12-15H2,1-2H3,(H,29,30,31)
InChIKeyJTWFQGDMFNGCDW-UHFFFAOYSA-N
XLogP3.57
TPSA157.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 59837678) is 4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is Cc1cccc(C)c1-c1cc([N+](=O)[O-])c2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)n[n+]([O-])c2c1.
What is the InChIKey of 4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is JTWFQGDMFNGCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O5S/c1-18-6-5-7-19(2)25(18)20-16-23-26(24(17-20)34(36)37)30-27(31-33(23)35)29-21-8-10-22(11-9-21)40(38,39)28-12-15-32-13-3-4-14-32/h5-11,16-17,28H,3-4,12-15H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 563.64 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 59837678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).