3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide

C21H28N6O3S — CID 58033654

IUPAC3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCCCN(CCCC)c1cc(-c2nn[nH]n2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C21H28N6O3S/c1-3-5-12-27(13-6-4-2)18-14-16(21-23-25-26-24-21)15-19(31(22,28)29)20(18)30-17-10-8-7-9-11-17/h7-11,14-15H,3-6,12-13H2,1-2H3,(H2,22,28,29)(H,23,24,25,26)
InChIKeyCCTMJDGXTBYTLU-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.71
Rot. Bonds11

About 3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide

3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 58033654) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID58033654
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCCCN(CCCC)c1cc(-c2nn[nH]n2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C21H28N6O3S/c1-3-5-12-27(13-6-4-2)18-14-16(21-23-25-26-24-21)15-19(31(22,28)29)20(18)30-17-10-8-7-9-11-17/h7-11,14-15H,3-6,12-13H2,1-2H3,(H2,22,28,29)(H,23,24,25,26)
InChIKeyCCTMJDGXTBYTLU-UHFFFAOYSA-N
XLogP3.71
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide (CID 58033654) is 3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide is CCCCN(CCCC)c1cc(-c2nn[nH]n2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is CCTMJDGXTBYTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-3-5-12-27(13-6-4-2)18-14-16(21-23-25-26-24-21)15-19(31(22,28)29)20(18)30-17-10-8-7-9-11-17/h7-11,14-15H,3-6,12-13H2,1-2H3,(H2,22,28,29)(H,23,24,25,26).
What are the key properties of 3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-2-phenoxy-5-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 58033654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).