4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline

C21H28N4O3S — CID 133472715

IUPAC4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCOc1ccc(S(=O)(=O)N2CCCN(c3nc(C)nc4c3CCCC4)CC2)cc1
InChIInChI=1S/C21H28N4O3S/c1-16-22-20-7-4-3-6-19(20)21(23-16)24-12-5-13-25(15-14-24)29(26,27)18-10-8-17(28-2)9-11-18/h8-11H,3-7,12-15H2,1-2H3
InChIKeyNYRCMXSXPASWGO-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.57
Rot. Bonds4

About 4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline

4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 133472715) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
PubChem CID133472715
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCOc1ccc(S(=O)(=O)N2CCCN(c3nc(C)nc4c3CCCC4)CC2)cc1
InChIInChI=1S/C21H28N4O3S/c1-16-22-20-7-4-3-6-19(20)21(23-16)24-12-5-13-25(15-14-24)29(26,27)18-10-8-17(28-2)9-11-18/h8-11H,3-7,12-15H2,1-2H3
InChIKeyNYRCMXSXPASWGO-UHFFFAOYSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline with MolForge

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Related Compounds

4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133460365
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 5198620
4-methoxy-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 42473791
6-(4-bromophenyl)sulfonyl-2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 4620600
6-(4-methoxyphenyl)sulfonyl-2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42666122
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 12608464
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800036
4-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133460856
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline (CID 133472715) is 4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline is COc1ccc(S(=O)(=O)N2CCCN(c3nc(C)nc4c3CCCC4)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is NYRCMXSXPASWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-16-22-20-7-4-3-6-19(20)21(23-16)24-12-5-13-25(15-14-24)29(26,27)18-10-8-17(28-2)9-11-18/h8-11H,3-7,12-15H2,1-2H3.
What are the key properties of 4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 416.55 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 133472715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).