[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone

C30H31N3O3S — CID 59635226

IUPAC[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(C)c3ccccc3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C30H31N3O3S/c1-22-20-26(30(34)33-18-16-32(17-19-33)23(2)24-8-4-3-5-9-24)13-14-27(22)21-37(35,36)28-12-6-10-25-11-7-15-31-29(25)28/h3-15,20,23H,16-19,21H2,1-2H3
InChIKeyCKCVYGBSCXJTCI-UHFFFAOYSA-N
MW513.66 g/mol
LogP5.04
Rot. Bonds6

About [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone

[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone (PubChem CID 59635226) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
PubChem CID59635226
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Name[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(C)c3ccccc3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C30H31N3O3S/c1-22-20-26(30(34)33-18-16-32(17-19-33)23(2)24-8-4-3-5-9-24)13-14-27(22)21-37(35,36)28-12-6-10-25-11-7-15-31-29(25)28/h3-15,20,23H,16-19,21H2,1-2H3
InChIKeyCKCVYGBSCXJTCI-UHFFFAOYSA-N
XLogP5.04
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(1-phenylethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159349787
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone
CID 149020836
[1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
CID 147745228
N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404592
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
N-[2-methoxy-4-[4-(2-phenylpropyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505028
phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159052028
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859
N-[4-[4-[1-(2-fluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404667
[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone
CID 157339023
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone (CID 59635226) is [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(C(C)c3ccccc3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is CKCVYGBSCXJTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-22-20-26(30(34)33-18-16-32(17-19-33)23(2)24-8-4-3-5-9-24)13-14-27(22)21-37(35,36)28-12-6-10-25-11-7-15-31-29(25)28/h3-15,20,23H,16-19,21H2,1-2H3.
What are the key properties of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone?
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 513.66 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59635226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).