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

C28H31N3O3S — CID 99950717

IUPAC[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4CCCc5ccccc54)cc3)CC2)cc1
InChIInChI=1S/C28H31N3O3S/c1-22-8-14-26(15-9-22)35(33,34)31-19-17-29(18-20-31)28(32)25-12-10-23(11-13-25)21-30-16-4-6-24-5-2-3-7-27(24)30/h2-3,5,7-15H,4,6,16-21H2,1H3
InChIKeyHPXZCQNHSLZWNG-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.09
Rot. Bonds5

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

[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 99950717) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID99950717
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4CCCc5ccccc54)cc3)CC2)cc1
InChIInChI=1S/C28H31N3O3S/c1-22-8-14-26(15-9-22)35(33,34)31-19-17-29(18-20-31)28(32)25-12-10-23(11-13-25)21-30-16-4-6-24-5-2-3-7-27(24)30/h2-3,5,7-15H,4,6,16-21H2,1H3
InChIKeyHPXZCQNHSLZWNG-UHFFFAOYSA-N
XLogP4.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2,3-dihydroindol-1-yl-[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methanone
CID 38106390
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzamide
CID 92683297
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
[4-(2,3-dihydroindol-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 38000598
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methanone
CID 92673416
[4-(2,3-dihydroindol-1-ylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46762925
[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 43920450
(4-benzylpiperazin-1-yl)-[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methanone
CID 99955888
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 99953653
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 99950717) is [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4CCCc5ccccc54)cc3)CC2)cc1.
What is the InChIKey of [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is HPXZCQNHSLZWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-22-8-14-26(15-9-22)35(33,34)31-19-17-29(18-20-31)28(32)25-12-10-23(11-13-25)21-30-16-4-6-24-5-2-3-7-27(24)30/h2-3,5,7-15H,4,6,16-21H2,1H3.
What are the key properties of [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 489.64 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 99950717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).