N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide

C15H14N2O4S2 — CID 4060704

IUPACN-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C15H14N2O4S2/c1-20-12-8-7-10(9-13(12)21-2)23(18,19)17-15-16-11-5-3-4-6-14(11)22-15/h3-9H,1-2H3,(H,16,17)
InChIKeyDYYVTKCNHWMKPU-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.11
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide

N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide (PubChem CID 4060704) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide
PubChem CID4060704
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC NameN-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C15H14N2O4S2/c1-20-12-8-7-10(9-13(12)21-2)23(18,19)17-15-16-11-5-3-4-6-14(11)22-15/h3-9H,1-2H3,(H,16,17)
InChIKeyDYYVTKCNHWMKPU-UHFFFAOYSA-N
XLogP3.11
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide (CID 4060704) is N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide?
The InChIKey is DYYVTKCNHWMKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c1-20-12-8-7-10(9-13(12)21-2)23(18,19)17-15-16-11-5-3-4-6-14(11)22-15/h3-9H,1-2H3,(H,16,17).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide?
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide has a molecular weight of 350.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 4060704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).