3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide

C19H23Cl2N5O5S2 — CID 143519269

IUPAC3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide
SMILESCCc1nnc(Oc2cccc(NS(C)(=O)=O)c2)n1CC.NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18N4O3S.C6H5Cl2NO2S/c1-4-12-14-15-13(17(12)5-2)20-11-8-6-7-10(9-11)16-21(3,18)19;7-5-2-1-4(3-6(5)8)12(9,10)11/h6-9,16H,4-5H2,1-3H3;1-3H,(H2,9,10,11)
InChIKeyUVNFDWCMKNAUHF-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.66
Rot. Bonds7

About 3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide

3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide (PubChem CID 143519269) has the molecular formula C19H23Cl2N5O5S2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide.

Molecular Properties

Compound Name3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide
PubChem CID143519269
Molecular FormulaC19H23Cl2N5O5S2
Molecular Weight536.46 g/mol
Exact Mass535.05
IUPAC Name3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide
SMILESCCc1nnc(Oc2cccc(NS(C)(=O)=O)c2)n1CC.NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18N4O3S.C6H5Cl2NO2S/c1-4-12-14-15-13(17(12)5-2)20-11-8-6-7-10(9-11)16-21(3,18)19;7-5-2-1-4(3-6(5)8)12(9,10)11/h6-9,16H,4-5H2,1-3H3;1-3H,(H2,9,10,11)
InChIKeyUVNFDWCMKNAUHF-UHFFFAOYSA-N
XLogP3.66
TPSA146.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide?
The IUPAC name of 3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide (CID 143519269) is 3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide.
What is the SMILES notation for 3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide?
The canonical SMILES for 3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide is CCc1nnc(Oc2cccc(NS(C)(=O)=O)c2)n1CC.NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide?
The InChIKey is UVNFDWCMKNAUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S.C6H5Cl2NO2S/c1-4-12-14-15-13(17(12)5-2)20-11-8-6-7-10(9-11)16-21(3,18)19;7-5-2-1-4(3-6(5)8)12(9,10)11/h6-9,16H,4-5H2,1-3H3;1-3H,(H2,9,10,11).
What are the key properties of 3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide?
3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide has a molecular weight of 536.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichlorobenzenesulfonamide;N-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 143519269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).