N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide

C17H16ClN3O2S — CID 139086899

IUPACN-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide
SMILESC=CCn1nc(Cl)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C17H16ClN3O2S/c1-3-10-21-16-9-6-13(11-15(16)17(18)19-21)20-24(22,23)14-7-4-12(2)5-8-14/h3-9,11,20H,1,10H2,2H3
InChIKeyBGXGDHCNQXREFN-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.98
Rot. Bonds5

About N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide

N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide (PubChem CID 139086899) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide
PubChem CID139086899
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC NameN-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide
SMILESC=CCn1nc(Cl)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C17H16ClN3O2S/c1-3-10-21-16-9-6-13(11-15(16)17(18)19-21)20-24(22,23)14-7-4-12(2)5-8-14/h3-9,11,20H,1,10H2,2H3
InChIKeyBGXGDHCNQXREFN-UHFFFAOYSA-N
XLogP3.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide (CID 139086899) is N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide is C=CCn1nc(Cl)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21.
What is the InChIKey of N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide?
The InChIKey is BGXGDHCNQXREFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-3-10-21-16-9-6-13(11-15(16)17(18)19-21)20-24(22,23)14-7-4-12(2)5-8-14/h3-9,11,20H,1,10H2,2H3.
What are the key properties of N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide?
N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide has a molecular weight of 361.85 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-prop-2-enylindazol-5-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 139086899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).