N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide

C20H33N3O3S — CID 113143308

IUPACN-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
SMILESCCN1CCN(C(=O)CCN(c2ccccc2C(C)(C)C)S(C)(=O)=O)CC1
InChIInChI=1S/C20H33N3O3S/c1-6-21-13-15-22(16-14-21)19(24)11-12-23(27(5,25)26)18-10-8-7-9-17(18)20(2,3)4/h7-10H,6,11-16H2,1-5H3
InChIKeyONJJPPDBTNVXDJ-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.30
Rot. Bonds6

About N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide

N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide (PubChem CID 113143308) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
PubChem CID113143308
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC NameN-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
SMILESCCN1CCN(C(=O)CCN(c2ccccc2C(C)(C)C)S(C)(=O)=O)CC1
InChIInChI=1S/C20H33N3O3S/c1-6-21-13-15-22(16-14-21)19(24)11-12-23(27(5,25)26)18-10-8-7-9-17(18)20(2,3)4/h7-10H,6,11-16H2,1-5H3
InChIKeyONJJPPDBTNVXDJ-UHFFFAOYSA-N
XLogP2.30
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142796
N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide
CID 113143293
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide
CID 113145908
N-(2-tert-butylphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113154551
N-(2-ethoxyphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113144795
N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide
CID 113141610
N-(2-bromophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113146031
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide
CID 113142578
ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146688
N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286539
N-butyl-2-(2-tert-butyl-N-methylsulfonylanilino)-N-methylacetamide
CID 113154582
N-(2-tert-butylphenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113154584

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide (CID 113143308) is N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide is CCN1CCN(C(=O)CCN(c2ccccc2C(C)(C)C)S(C)(=O)=O)CC1.
What is the InChIKey of N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The InChIKey is ONJJPPDBTNVXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-6-21-13-15-22(16-14-21)19(24)11-12-23(27(5,25)26)18-10-8-7-9-17(18)20(2,3)4/h7-10H,6,11-16H2,1-5H3.
What are the key properties of N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide has a molecular weight of 395.57 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 113143308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).