N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide

C18H27N3O4S — CID 113142578

IUPACN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide
SMILESCC(=O)N1CCN(C(=O)CCN(c2cccc(C)c2C)S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O4S/c1-14-6-5-7-17(15(14)2)21(26(4,24)25)9-8-18(23)20-12-10-19(11-13-20)16(3)22/h5-7H,8-13H2,1-4H3
InChIKeyBBNGUGJLAOKQAJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.15
Rot. Bonds5

About N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide

N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide (PubChem CID 113142578) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide
PubChem CID113142578
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide
SMILESCC(=O)N1CCN(C(=O)CCN(c2cccc(C)c2C)S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O4S/c1-14-6-5-7-17(15(14)2)21(26(4,24)25)9-8-18(23)20-12-10-19(11-13-20)16(3)22/h5-7H,8-13H2,1-4H3
InChIKeyBBNGUGJLAOKQAJ-UHFFFAOYSA-N
XLogP1.15
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113143965
N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide
CID 113141610
N-(3-chloro-2-methylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113143969
N-(2,3-dimethylphenyl)-N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142610
N-(2-ethyl-6-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142905
N-(2,3-dimethylphenyl)-N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142657
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide
CID 100684931
N-cyclopropyl-3-(2,3-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142557
3-(2,3-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113142556
N-(2-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113141653
N-(2-bromophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113146031
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 113142063

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide?
The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide (CID 113142578) is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide.
What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide?
The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide is CC(=O)N1CCN(C(=O)CCN(c2cccc(C)c2C)S(C)(=O)=O)CC1.
What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide?
The InChIKey is BBNGUGJLAOKQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-14-6-5-7-17(15(14)2)21(26(4,24)25)9-8-18(23)20-12-10-19(11-13-20)16(3)22/h5-7H,8-13H2,1-4H3.
What are the key properties of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide?
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide has a molecular weight of 381.50 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide is sourced from PubChem (CID 113142578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).