8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline

C27H28ClN5O2S — CID 3430823

IUPAC8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(S(=O)(=O)c3cccc4cccnc34)CC2)n1
InChIInChI=1S/C27H28ClN5O2S/c1-19-24(18-21-9-11-23(28)12-10-21)27(31-20(2)30-19)32-14-5-15-33(17-16-32)36(34,35)25-8-3-6-22-7-4-13-29-26(22)25/h3-4,6-13H,5,14-18H2,1-2H3
InChIKeyXZYGVZLZGDSZNJ-UHFFFAOYSA-N
MW522.07 g/mol
LogP4.79
Rot. Bonds5

About 8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline

8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline (PubChem CID 3430823) has the molecular formula C27H28ClN5O2S and a molecular weight of 522.07 g/mol. Its IUPAC name is 8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline.

Molecular Properties

Compound Name8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline
PubChem CID3430823
Molecular FormulaC27H28ClN5O2S
Molecular Weight522.07 g/mol
Exact Mass521.17
IUPAC Name8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(S(=O)(=O)c3cccc4cccnc34)CC2)n1
InChIInChI=1S/C27H28ClN5O2S/c1-19-24(18-21-9-11-23(28)12-10-21)27(31-20(2)30-19)32-14-5-15-33(17-16-32)36(34,35)25-8-3-6-22-7-4-13-29-26(22)25/h3-4,6-13H,5,14-18H2,1-2H3
InChIKeyXZYGVZLZGDSZNJ-UHFFFAOYSA-N
XLogP4.79
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.07
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline with MolForge

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Related Compounds

1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane
CID 5104023
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine
CID 42778525
1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
CID 4621590
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
8-piperidin-1-ylsulfonylquinoline
CID 768759
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 23933018
1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 5198620
8-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]quinoline
CID 131703897
1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 4660133
8-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylquinoline
CID 122345055
5-[(4-methoxyphenyl)methyl]-2,4-dimethyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 4172999
1-(3-chloro-2-pyridinyl)-4-naphthalen-1-ylsulfonylpiperazine
CID 68550970

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline?
The IUPAC name of 8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline (CID 3430823) is 8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline.
What is the SMILES notation for 8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline?
The canonical SMILES for 8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline is Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(S(=O)(=O)c3cccc4cccnc34)CC2)n1.
What is the InChIKey of 8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline?
The InChIKey is XZYGVZLZGDSZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2S/c1-19-24(18-21-9-11-23(28)12-10-21)27(31-20(2)30-19)32-14-5-15-33(17-16-32)36(34,35)25-8-3-6-22-7-4-13-29-26(22)25/h3-4,6-13H,5,14-18H2,1-2H3.
What are the key properties of 8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline?
8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline has a molecular weight of 522.07 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline is sourced from PubChem (CID 3430823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).