2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide

C25H30N4O3S — CID 55513056

IUPAC2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccc4cccnc34)CC2)c(C)c1
InChIInChI=1S/C25H30N4O3S/c1-19-8-9-23(20(2)17-19)33(31,32)27-12-10-24(30)29-15-13-28(14-16-29)18-22-6-3-5-21-7-4-11-26-25(21)22/h3-9,11,17,27H,10,12-16,18H2,1-2H3
InChIKeyMOBNCCGPKYBRBL-UHFFFAOYSA-N
MW466.61 g/mol
LogP2.86
Rot. Bonds7

About 2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide

2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 55513056) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
PubChem CID55513056
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccc4cccnc34)CC2)c(C)c1
InChIInChI=1S/C25H30N4O3S/c1-19-8-9-23(20(2)17-19)33(31,32)27-12-10-24(30)29-15-13-28(14-16-29)18-22-6-3-5-21-7-4-11-26-25(21)22/h3-9,11,17,27H,10,12-16,18H2,1-2H3
InChIKeyMOBNCCGPKYBRBL-UHFFFAOYSA-N
XLogP2.86
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55361498
N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55588409
tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 55509878
3-phenyl-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propan-1-one
CID 51336494
2,4-difluoro-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 55513642
N-[(2E,4E)-5-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]hepta-2,4,6-trien-2-yl]quinoline-8-sulfonamide
CID 121290785
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone
CID 55685577
N-[1-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperidin-4-yl]-2-methylbenzamide
CID 55694111
(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55691428
N-methoxy-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55706599
(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16962419
2-naphthalen-1-yl-N-[2-oxo-2-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethyl]acetamide
CID 16623035

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide (CID 55513056) is 2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccc4cccnc34)CC2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is MOBNCCGPKYBRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-19-8-9-23(20(2)17-19)33(31,32)27-12-10-24(30)29-15-13-28(14-16-29)18-22-6-3-5-21-7-4-11-26-25(21)22/h3-9,11,17,27H,10,12-16,18H2,1-2H3.
What are the key properties of 2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 466.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 55513056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).