3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C16H16F3N9O2S — CID 134823723

IUPAC3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1nc(N)c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2n1
InChIInChI=1S/C16H16F3N9O2S/c17-16(18,19)9-4-3-7(11(12(9)31(22,29)30)14-25-27-28-26-14)6-1-2-8-10(5-6)23-15(21)24-13(8)20/h1-5,14,25-28H,(H2,22,29,30)(H4,20,21,23,24)
InChIKeySCRLNMSHZTZQOM-UHFFFAOYSA-N
MW455.43 g/mol
LogP0.24
Rot. Bonds3

About 3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823723) has the molecular formula C16H16F3N9O2S and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823723
Molecular FormulaC16H16F3N9O2S
Molecular Weight455.43 g/mol
Exact Mass455.11
IUPAC Name3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNc1nc(N)c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2n1
InChIInChI=1S/C16H16F3N9O2S/c17-16(18,19)9-4-3-7(11(12(9)31(22,29)30)14-25-27-28-26-14)6-1-2-8-10(5-6)23-15(21)24-13(8)20/h1-5,14,25-28H,(H2,22,29,30)(H4,20,21,23,24)
InChIKeySCRLNMSHZTZQOM-UHFFFAOYSA-N
XLogP0.24
TPSA186.10 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 50.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

3-(2-amino-8-quinolyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266335
3-(2-aminoquinazolin-8-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266337
3-(2-aminoquinazolin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 118266350
3-(2-aminoquinolin-6-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823718
3-(4-aminoquinazolin-7-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823722
3''-(2-aminopyrimidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)biphenyl-3-sulfonamdie
CID 134823726
Naphthalene-1-sulfonic acid 3-[(4-amino-quinazolin-2-ylamino)-methyl]-benzylamide
CID 44271529
US10221163, Example 355
CID 139269267
US10221163, Example 376
CID 139269274
3-(2-Aminoquinazolin-7-yl)-2-(1H-tetrazol-5-yl)benzenesulfonamide
CID 134823615
3-(2-aminoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 177647585
4-N-methyl-7-[2-methylsulfonyl-6-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
CID 11538501

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823723) is 3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is Nc1nc(N)c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3C3NNNN3)cc2n1.
What is the InChIKey of 3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SCRLNMSHZTZQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N9O2S/c17-16(18,19)9-4-3-7(11(12(9)31(22,29)30)14-25-27-28-26-14)6-1-2-8-10(5-6)23-15(21)24-13(8)20/h1-5,14,25-28H,(H2,22,29,30)(H4,20,21,23,24).
What are the key properties of 3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 455.43 g/mol, XLogP of 0.24, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diaminoquinazolin-7-yl)-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).