1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C24H31N3O3S — CID 16582502

IUPAC1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCN(Cc4ccc(C)cc4)CC3)ccc21
InChIInChI=1S/C24H31N3O3S/c1-19-6-8-21(9-7-19)18-25-12-4-13-26(16-15-25)31(29,30)23-10-11-24-22(17-23)5-3-14-27(24)20(2)28/h6-11,17H,3-5,12-16,18H2,1-2H3
InChIKeyJWVCKKHNMIJTOM-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.19
Rot. Bonds4

About 1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 16582502) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID16582502
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCN(Cc4ccc(C)cc4)CC3)ccc21
InChIInChI=1S/C24H31N3O3S/c1-19-6-8-21(9-7-19)18-25-12-4-13-26(16-15-25)31(29,30)23-10-11-24-22(17-23)5-3-14-27(24)20(2)28/h6-11,17H,3-5,12-16,18H2,1-2H3
InChIKeyJWVCKKHNMIJTOM-UHFFFAOYSA-N
XLogP3.19
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(4-propylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361608
4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 113098087
1-[6-(4-propan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113072690
1-acetyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3236116
1-[4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]propan-2-one
CID 110665636
1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113073014
1-[6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361632
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
1-[6-(4-benzyl-3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 110657916
1-[5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 55435701
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-acetyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-sulfonamide
CID 26539719

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 16582502) is 1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCN(Cc4ccc(C)cc4)CC3)ccc21.
What is the InChIKey of 1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is JWVCKKHNMIJTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-19-6-8-21(9-7-19)18-25-12-4-13-26(16-15-25)31(29,30)23-10-11-24-22(17-23)5-3-14-27(24)20(2)28/h6-11,17H,3-5,12-16,18H2,1-2H3.
What are the key properties of 1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 441.60 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 16582502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).