3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide

C23H31N5O3S — CID 58033369

IUPAC3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCCCN(CCCC)c1cc(CC2=NN=NC2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C23H31N5O3S/c1-3-5-12-28(13-6-4-2)21-15-18(14-19-17-25-27-26-19)16-22(32(24,29)30)23(21)31-20-10-8-7-9-11-20/h7-11,15-16H,3-6,12-14,17H2,1-2H3,(H2,24,29,30)
InChIKeyWTSKYFCZNYBXCD-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.90
Rot. Bonds12

About 3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide

3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 58033369) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID58033369
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCCCN(CCCC)c1cc(CC2=NN=NC2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C23H31N5O3S/c1-3-5-12-28(13-6-4-2)21-15-18(14-19-17-25-27-26-19)16-22(32(24,29)30)23(21)31-20-10-8-7-9-11-20/h7-11,15-16H,3-6,12-14,17H2,1-2H3,(H2,24,29,30)
InChIKeyWTSKYFCZNYBXCD-UHFFFAOYSA-N
XLogP4.90
TPSA109.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide (CID 58033369) is 3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide is CCCCN(CCCC)c1cc(CC2=NN=NC2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is WTSKYFCZNYBXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-3-5-12-28(13-6-4-2)21-15-18(14-19-17-25-27-26-19)16-22(32(24,29)30)23(21)31-20-10-8-7-9-11-20/h7-11,15-16H,3-6,12-14,17H2,1-2H3,(H2,24,29,30).
What are the key properties of 3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide?
3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 457.60 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-2-phenoxy-5-(4H-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 58033369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).