4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide

C15H13BrF3N3O2S — CID 3681735

IUPAC4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrF3N3O2S/c16-9-5-7-10(8-6-9)25(23,24)22-14-20-12-4-2-1-3-11(12)13(21-14)15(17,18)19/h5-8H,1-4H2,(H,20,21,22)
InChIKeyKDPFVNLGUSXKNK-UHFFFAOYSA-N
MW436.25 g/mol
LogP3.94
Rot. Bonds3

About 4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide

4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide (PubChem CID 3681735) has the molecular formula C15H13BrF3N3O2S and a molecular weight of 436.25 g/mol. Its IUPAC name is 4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide
PubChem CID3681735
Molecular FormulaC15H13BrF3N3O2S
Molecular Weight436.25 g/mol
Exact Mass434.99
IUPAC Name4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrF3N3O2S/c16-9-5-7-10(8-6-9)25(23,24)22-14-20-12-4-2-1-3-11(12)13(21-14)15(17,18)19/h5-8H,1-4H2,(H,20,21,22)
InChIKeyKDPFVNLGUSXKNK-UHFFFAOYSA-N
XLogP3.94
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide (CID 3681735) is 4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide?
The InChIKey is KDPFVNLGUSXKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N3O2S/c16-9-5-7-10(8-6-9)25(23,24)22-14-20-12-4-2-1-3-11(12)13(21-14)15(17,18)19/h5-8H,1-4H2,(H,20,21,22).
What are the key properties of 4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide?
4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide has a molecular weight of 436.25 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3681735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).