3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride

C19H20ClF3N4O5S — CID 67167189

IUPAC3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride
SMILESCOc1cc(OC)c2c(NCc3cc(S(N)(=O)=O)ccc3OCC(F)(F)F)ncnc2c1.Cl
InChIInChI=1S/C19H19F3N4O5S.ClH/c1-29-12-6-14-17(16(7-12)30-2)18(26-10-25-14)24-8-11-5-13(32(23,27)28)3-4-15(11)31-9-19(20,21)22;/h3-7,10H,8-9H2,1-2H3,(H2,23,27,28)(H,24,25,26);1H
InChIKeyQASUXVNGNBMQOU-UHFFFAOYSA-N
MW508.91 g/mol
LogP3.27
Rot. Bonds8

About 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride

3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride (PubChem CID 67167189) has the molecular formula C19H20ClF3N4O5S and a molecular weight of 508.91 g/mol. Its IUPAC name is 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride
PubChem CID67167189
Molecular FormulaC19H20ClF3N4O5S
Molecular Weight508.91 g/mol
Exact Mass508.08
IUPAC Name3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride
SMILESCOc1cc(OC)c2c(NCc3cc(S(N)(=O)=O)ccc3OCC(F)(F)F)ncnc2c1.Cl
InChIInChI=1S/C19H19F3N4O5S.ClH/c1-29-12-6-14-17(16(7-12)30-2)18(26-10-25-14)24-8-11-5-13(32(23,27)28)3-4-15(11)31-9-19(20,21)22;/h3-7,10H,8-9H2,1-2H3,(H2,23,27,28)(H,24,25,26);1H
InChIKeyQASUXVNGNBMQOU-UHFFFAOYSA-N
XLogP3.27
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.91
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[(5-ethoxy-7-methoxyquinazolin-4-yl)amino]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 67168835
5-[(5,7-dimethoxyquinazolin-4-yl)amino]-2-fluoro-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 52935458
N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
CID 157491265
3-(aminomethyl)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 67169343
N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 178132467
3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
CID 52935457
N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 158640332
N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6,7-dimethoxyquinazolin-4-amine;N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-methoxyquinazolin-4-amine;4-[[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide;4-[[(7-methoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide
CID 162253272
3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 177005062
3-(2-aminopropyl)-4-methoxybenzenesulfonamide
CID 67643235
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 171091121
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 67085882

Frequently Asked Questions

What is the IUPAC name of 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride (CID 67167189) is 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride is COc1cc(OC)c2c(NCc3cc(S(N)(=O)=O)ccc3OCC(F)(F)F)ncnc2c1.Cl.
What is the InChIKey of 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride?
The InChIKey is QASUXVNGNBMQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O5S.ClH/c1-29-12-6-14-17(16(7-12)30-2)18(26-10-25-14)24-8-11-5-13(32(23,27)28)3-4-15(11)31-9-19(20,21)22;/h3-7,10H,8-9H2,1-2H3,(H2,23,27,28)(H,24,25,26);1H.
What are the key properties of 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride?
3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride has a molecular weight of 508.91 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5,7-dimethoxyquinazolin-4-yl)amino]methyl]-4-(2,2,2-trifluoroethoxy)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 67167189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).