3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine

C22H22ClN5O2S — CID 18559418

IUPAC3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NC1CCCCCC1)c1ccccc12
InChIInChI=1S/C22H22ClN5O2S/c23-15-11-13-17(14-12-15)31(29,30)22-21-25-20(24-16-7-3-1-2-4-8-16)18-9-5-6-10-19(18)28(21)27-26-22/h5-6,9-14,16H,1-4,7-8H2,(H,24,25)
InChIKeySONNBSLDMQPKCK-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.90
Rot. Bonds4

About 3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine

3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 18559418) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID18559418
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NC1CCCCCC1)c1ccccc12
InChIInChI=1S/C22H22ClN5O2S/c23-15-11-13-17(14-12-15)31(29,30)22-21-25-20(24-16-7-3-1-2-4-8-16)18-9-5-6-10-19(18)28(21)27-26-22/h5-6,9-14,16H,1-4,7-8H2,(H,24,25)
InChIKeySONNBSLDMQPKCK-UHFFFAOYSA-N
XLogP4.90
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-methyl-N-[3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-yl]amine
CID 2136426
3-(benzenesulfonyl)-N-propan-2-yltriazolo[1,5-a]quinazolin-5-amine
CID 2136382
3-(Benzenesulfonyl)-N-(2-methylcyclohexyl)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 18559434
3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine
CID 20878431
N-(2-chlorobenzyl)-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 20878435
3-(phenylsulfonyl)-N-(tetrahydrofuran-2-ylmethyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 20878441
3-(Benzenesulfonyl)-N-(butan-2-YL)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 20878443
N-benzyl-3-[(3-chlorophenyl)sulfonyl]-N-methylthieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine
CID 16019292
3-(4-chlorophenylsulfonyl)-N-cyclohexylthieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine
CID 16019394
10-(3-chlorobenzenesulfonyl)-N-(2-phenylethyl)-5-thia-1,8,11,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18591266
N-cyclopentyl-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 2136385
3-[(4-chlorophenyl)sulfonyl]-N-(1-phenylethyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 16815532

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine (CID 18559418) is 3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine is O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NC1CCCCCC1)c1ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is SONNBSLDMQPKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c23-15-11-13-17(14-12-15)31(29,30)22-21-25-20(24-16-7-3-1-2-4-8-16)18-9-5-6-10-19(18)28(21)27-26-22/h5-6,9-14,16H,1-4,7-8H2,(H,24,25).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine?
3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 455.97 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 18559418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).