N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide

C17H18N4O3S — CID 163197021

IUPACN-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H18N4O3S/c1-2-3-12-18-25(23,24)14-10-8-13(9-11-14)21-17(22)15-6-4-5-7-16(15)19-20-21/h4-11,18H,2-3,12H2,1H3
InChIKeyFNFUEGIQSPNXFS-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.86
Rot. Bonds6

About N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide

N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide (PubChem CID 163197021) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide
PubChem CID163197021
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC NameN-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H18N4O3S/c1-2-3-12-18-25(23,24)14-10-8-13(9-11-14)21-17(22)15-6-4-5-7-16(15)19-20-21/h4-11,18H,2-3,12H2,1H3
InChIKeyFNFUEGIQSPNXFS-UHFFFAOYSA-N
XLogP1.86
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide?
The IUPAC name of N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide (CID 163197021) is N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide?
The canonical SMILES for N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide is CCCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1.
What is the InChIKey of N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide?
The InChIKey is FNFUEGIQSPNXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-2-3-12-18-25(23,24)14-10-8-13(9-11-14)21-17(22)15-6-4-5-7-16(15)19-20-21/h4-11,18H,2-3,12H2,1H3.
What are the key properties of N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide?
N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 163197021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).