N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide

C17H37N3O2S — CID 70799738

IUPACN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CCN(C)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C17H37N3O2S/c1-14(16(2,3)4)19-11-10-18(8)12-15(19)13-20(17(5,6)7)23(9,21)22/h14-15H,10-13H2,1-9H3
InChIKeyJEWPJOOYVDDHQP-UHFFFAOYSA-N
MW347.57 g/mol
LogP2.10
Rot. Bonds4

About N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide

N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide (PubChem CID 70799738) has the molecular formula C17H37N3O2S and a molecular weight of 347.57 g/mol. Its IUPAC name is N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide
PubChem CID70799738
Molecular FormulaC17H37N3O2S
Molecular Weight347.57 g/mol
Exact Mass347.26
IUPAC NameN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CCN(C)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C17H37N3O2S/c1-14(16(2,3)4)19-11-10-18(8)12-15(19)13-20(17(5,6)7)23(9,21)22/h14-15H,10-13H2,1-9H3
InChIKeyJEWPJOOYVDDHQP-UHFFFAOYSA-N
XLogP2.10
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide (CID 70799738) is N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide is CC(N1CCN(C)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide?
The InChIKey is JEWPJOOYVDDHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O2S/c1-14(16(2,3)4)19-11-10-18(8)12-15(19)13-20(17(5,6)7)23(9,21)22/h14-15H,10-13H2,1-9H3.
What are the key properties of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide?
N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 347.57 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-methylpiperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70799738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).