4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline

C20H22N4O2S — CID 17455125

IUPAC4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ncnc4ccccc34)CC2)cc1
InChIInChI=1S/C20H22N4O2S/c1-16-7-9-17(10-8-16)27(25,26)24-12-4-11-23(13-14-24)20-18-5-2-3-6-19(18)21-15-22-20/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyGPCYCEPHJUTRIH-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.84
Rot. Bonds3

About 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline

4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline (PubChem CID 17455125) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline
PubChem CID17455125
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ncnc4ccccc34)CC2)cc1
InChIInChI=1S/C20H22N4O2S/c1-16-7-9-17(10-8-16)27(25,26)24-12-4-11-23(13-14-24)20-18-5-2-3-6-19(18)21-15-22-20/h2-3,5-10,15H,4,11-14H2,1H3
InChIKeyGPCYCEPHJUTRIH-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-yl)quinazoline
CID 5207391
1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazoline
CID 123289394
1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane
CID 136514751
3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 46064737
(2R,6R)-2,6-dimethyl-4-(4-quinazolin-4-ylpiperazin-1-yl)sulfonylmorpholine
CID 34060766
2-methyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazolo[1,5-a]quinazoline
CID 8850818
3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 42865011
2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one
CID 171335913
4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine
CID 165433317
ethyl 5-(4-quinazolin-4-ylpiperazin-1-yl)sulfonylfuran-2-carboxylate
CID 47053917
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline?
The IUPAC name of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline (CID 17455125) is 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline.
What is the SMILES notation for 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline?
The canonical SMILES for 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline is Cc1ccc(S(=O)(=O)N2CCCN(c3ncnc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline?
The InChIKey is GPCYCEPHJUTRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-16-7-9-17(10-8-16)27(25,26)24-12-4-11-23(13-14-24)20-18-5-2-3-6-19(18)21-15-22-20/h2-3,5-10,15H,4,11-14H2,1H3.
What are the key properties of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline?
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline has a molecular weight of 382.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline is sourced from PubChem (CID 17455125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).