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

C20H24N4O3S — CID 163197043

IUPACN-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide
SMILESCCCCCCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C20H24N4O3S/c1-2-3-4-5-8-15-21-28(26,27)17-13-11-16(12-14-17)24-20(25)18-9-6-7-10-19(18)22-23-24/h6-7,9-14,21H,2-5,8,15H2,1H3
InChIKeyYWJNIIUONKLYGC-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.03
Rot. Bonds9

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

N-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide (PubChem CID 163197043) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide
PubChem CID163197043
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide
SMILESCCCCCCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C20H24N4O3S/c1-2-3-4-5-8-15-21-28(26,27)17-13-11-16(12-14-17)24-20(25)18-9-6-7-10-19(18)22-23-24/h6-7,9-14,21H,2-5,8,15H2,1H3
InChIKeyYWJNIIUONKLYGC-UHFFFAOYSA-N
XLogP3.03
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.03
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-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide?
The IUPAC name of N-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide (CID 163197043) is N-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide?
The canonical SMILES for N-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide is CCCCCCCNS(=O)(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1.
What is the InChIKey of N-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide?
The InChIKey is YWJNIIUONKLYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-2-3-4-5-8-15-21-28(26,27)17-13-11-16(12-14-17)24-20(25)18-9-6-7-10-19(18)22-23-24/h6-7,9-14,21H,2-5,8,15H2,1H3.
What are the key properties of N-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide?
N-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide has a molecular weight of 400.50 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 163197043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).