N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

C19H17ClN4O5S — CID 155423061

IUPACN-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(Cl)c12
InChIInChI=1S/C19H17ClN4O5S/c1-27-14-5-3-6-15(28-2)18(14)30(25,26)23-19-17-13(20)9-12(10-16(17)29-22-19)11-24-8-4-7-21-24/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyJHQNTSZRFHJHEW-UHFFFAOYSA-N
MW448.89 g/mol
LogP3.54
Rot. Bonds7

About N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 155423061) has the molecular formula C19H17ClN4O5S and a molecular weight of 448.89 g/mol. Its IUPAC name is N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID155423061
Molecular FormulaC19H17ClN4O5S
Molecular Weight448.89 g/mol
Exact Mass448.06
IUPAC NameN-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(Cl)c12
InChIInChI=1S/C19H17ClN4O5S/c1-27-14-5-3-6-15(28-2)18(14)30(25,26)23-19-17-13(20)9-12(10-16(17)29-22-19)11-24-8-4-7-21-24/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyJHQNTSZRFHJHEW-UHFFFAOYSA-N
XLogP3.54
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 155423061) is N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(Cl)c12.
What is the InChIKey of N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is JHQNTSZRFHJHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5S/c1-27-14-5-3-6-15(28-2)18(14)30(25,26)23-19-17-13(20)9-12(10-16(17)29-22-19)11-24-8-4-7-21-24/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 448.89 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 155423061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).