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

C18H39N3O2S — CID 70799739

IUPACN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide
SMILESCCN1CCN(C(C)C(C)(C)C)C(CN(C(C)(C)C)S(C)(=O)=O)C1
InChIInChI=1S/C18H39N3O2S/c1-10-19-11-12-20(15(2)17(3,4)5)16(13-19)14-21(18(6,7)8)24(9,22)23/h15-16H,10-14H2,1-9H3
InChIKeyOKIGUYNECVEZAO-UHFFFAOYSA-N
MW361.60 g/mol
LogP2.49
Rot. Bonds5

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

N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide (PubChem CID 70799739) has the molecular formula C18H39N3O2S and a molecular weight of 361.60 g/mol. Its IUPAC name is N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide
PubChem CID70799739
Molecular FormulaC18H39N3O2S
Molecular Weight361.60 g/mol
Exact Mass361.28
IUPAC NameN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide
SMILESCCN1CCN(C(C)C(C)(C)C)C(CN(C(C)(C)C)S(C)(=O)=O)C1
InChIInChI=1S/C18H39N3O2S/c1-10-19-11-12-20(15(2)17(3,4)5)16(13-19)14-21(18(6,7)8)24(9,22)23/h15-16H,10-14H2,1-9H3
InChIKeyOKIGUYNECVEZAO-UHFFFAOYSA-N
XLogP2.49
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.60
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3,3-dimethylpentan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-methylmethanesulfonamide
CID 70811635
N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 70938622
N-[[1-butan-2-yl-4-(2,2,2-trifluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide
CID 70939900
N-tert-butyl-N-[2-[3,3-dimethylbutan-2-yl(2-fluoroethyl)amino]ethyl]methanesulfonamide
CID 88980564
N-tert-butyl-N-[2-[[(2S)-3,3-dimethylbutan-2-yl]-(2-fluoroethyl)amino]ethyl]methanesulfonamide
CID 88980790
N-tert-butyl-N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylbutan-2-yl)piperazin-2-yl]methyl]methanesulfonamide
CID 89118219
N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-(2-fluoroethyl)piperazin-2-yl]methyl]methanesulfonamide
CID 89118220
N-[[1-butan-2-yl-4-(2,2-difluoroethyl)piperazin-2-yl]methyl]-N-tert-butylmethanesulfonamide
CID 89118451
N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide
CID 89118503
N-[[4-(2,2-difluoroethyl)-1-(3,3-dimethylpentan-2-yl)piperazin-2-yl]methyl]-N-methylmethanesulfonamide
CID 118241648
1-(3,3-Dimethylbutyl)-4-methylsulfonylpiperazine
CID 59148153
4-Tert-butyl-2,2-dimethyl-1-methylsulfonylpiperazine
CID 59539712

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide (CID 70799739) is N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide is CCN1CCN(C(C)C(C)(C)C)C(CN(C(C)(C)C)S(C)(=O)=O)C1.
What is the InChIKey of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide?
The InChIKey is OKIGUYNECVEZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3O2S/c1-10-19-11-12-20(15(2)17(3,4)5)16(13-19)14-21(18(6,7)8)24(9,22)23/h15-16H,10-14H2,1-9H3.
What are the key properties of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide?
N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-ethylpiperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 361.60 g/mol, XLogP of 2.49, 5 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-ethylpiperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70799739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).