N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine

C15H33N3O2S — CID 115900724

IUPACN-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
SMILESCCS(=O)(=O)CC(C)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C15H33N3O2S/c1-6-21(19,20)12-14(4)16-11-15(13(2)3)18-9-7-17(5)8-10-18/h13-16H,6-12H2,1-5H3
InChIKeyKNUQEGVTNUVFOP-UHFFFAOYSA-N
MW319.52 g/mol
LogP0.67
Rot. Bonds8

About N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine

N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine (PubChem CID 115900724) has the molecular formula C15H33N3O2S and a molecular weight of 319.52 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
PubChem CID115900724
Molecular FormulaC15H33N3O2S
Molecular Weight319.52 g/mol
Exact Mass319.23
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
SMILESCCS(=O)(=O)CC(C)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C15H33N3O2S/c1-6-21(19,20)12-14(4)16-11-15(13(2)3)18-9-7-17(5)8-10-18/h13-16H,6-12H2,1-5H3
InChIKeyKNUQEGVTNUVFOP-UHFFFAOYSA-N
XLogP0.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine
CID 99780884
1-bromo-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]methanesulfonamide
CID 83092438
2-(butan-2-ylamino)-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]acetamide
CID 61240833
methyl 2-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]butanoate
CID 115353235
N-(1-ethylsulfonylpropan-2-yl)-2-piperidin-1-ylpropan-1-amine
CID 113350724
3-methyl-2-(4-methylpiperazin-1-yl)-N-pentylbutan-1-amine
CID 61241600
2-chloro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]ethanesulfonamide
CID 107651672
2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butan-1-amine
CID 60761134
1-(1-hydroxypropan-2-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 110895658
N-(1-ethylsulfonylpropan-2-yl)-2,3-dimethylbutan-1-amine
CID 115901103
1-ethylsulfonyl-N-[(1-methylpiperidin-4-yl)methyl]propan-2-amine
CID 115900963
2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butanamide
CID 110403103

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine (CID 115900724) is N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine is CCS(=O)(=O)CC(C)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
The InChIKey is KNUQEGVTNUVFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O2S/c1-6-21(19,20)12-14(4)16-11-15(13(2)3)18-9-7-17(5)8-10-18/h13-16H,6-12H2,1-5H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine has a molecular weight of 319.52 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine is sourced from PubChem (CID 115900724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).