N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide

C20H33N3O3S — CID 113141146

IUPACN-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
SMILESCc1cccc(N2CCN(C(=O)CCN(CCC(C)C)S(C)(=O)=O)CC2)c1
InChIInChI=1S/C20H33N3O3S/c1-17(2)8-10-23(27(4,25)26)11-9-20(24)22-14-12-21(13-15-22)19-7-5-6-18(3)16-19/h5-7,16-17H,8-15H2,1-4H3
InChIKeyGVTMXZWUBPJSJE-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.34
Rot. Bonds8

About N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide

N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide (PubChem CID 113141146) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
PubChem CID113141146
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC NameN-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
SMILESCc1cccc(N2CCN(C(=O)CCN(CCC(C)C)S(C)(=O)=O)CC2)c1
InChIInChI=1S/C20H33N3O3S/c1-17(2)8-10-23(27(4,25)26)11-9-20(24)22-14-12-21(13-15-22)19-7-5-6-18(3)16-19/h5-7,16-17H,8-15H2,1-4H3
InChIKeyGVTMXZWUBPJSJE-UHFFFAOYSA-N
XLogP2.34
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-propylmethanesulfonamide
CID 113135910
5-amino-1-[4-(3-methylphenyl)piperazin-1-yl]hexan-1-one
CID 82846569
2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004007
3-[butyl(methyl)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029274
N-tert-butyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 113152890
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 23007958
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 110838938
5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N,N-dipropylpropanamide
CID 108950423
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide (CID 113141146) is N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide is Cc1cccc(N2CCN(C(=O)CCN(CCC(C)C)S(C)(=O)=O)CC2)c1.
What is the InChIKey of N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide?
The InChIKey is GVTMXZWUBPJSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-17(2)8-10-23(27(4,25)26)11-9-20(24)22-14-12-21(13-15-22)19-7-5-6-18(3)16-19/h5-7,16-17H,8-15H2,1-4H3.
What are the key properties of N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide?
N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide has a molecular weight of 395.57 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 113141146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).