[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C27H29N3O3S — CID 112766393

IUPAC[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)CC1
InChIInChI=1S/C27H29N3O3S/c1-21-8-2-4-13-25(21)28-16-18-29(19-17-28)27(31)23-10-6-12-24(20-23)34(32,33)30-15-7-11-22-9-3-5-14-26(22)30/h2-6,8-10,12-14,20H,7,11,15-19H2,1H3
InChIKeyOIEFFKBQYSCLMM-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.10
Rot. Bonds4

About [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 112766393) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID112766393
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)CC1
InChIInChI=1S/C27H29N3O3S/c1-21-8-2-4-13-25(21)28-16-18-29(19-17-28)27(31)23-10-6-12-24(20-23)34(32,33)30-15-7-11-22-9-3-5-14-26(22)30/h2-6,8-10,12-14,20H,7,11,15-19H2,1H3
InChIKeyOIEFFKBQYSCLMM-UHFFFAOYSA-N
XLogP4.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(2-methylphenyl)piperazin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 9153252
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2556963
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 24981846
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 55539295
N-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 9152175
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55415750
N-(4-bromo-2-methylphenyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-methylbenzamide
CID 60575146
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(2-hydroxypropyl)benzamide
CID 78800434
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-methyl-N-(2-methylpropyl)benzamide
CID 134057952
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 100770479
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide
CID 24980754
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 112766393) is [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)CC1.
What is the InChIKey of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is OIEFFKBQYSCLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-21-8-2-4-13-25(21)28-16-18-29(19-17-28)27(31)23-10-6-12-24(20-23)34(32,33)30-15-7-11-22-9-3-5-14-26(22)30/h2-6,8-10,12-14,20H,7,11,15-19H2,1H3.
What are the key properties of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 475.61 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112766393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).