4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine

C12H27N3O2S — CID 62994650

IUPAC4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine
SMILESCCCNC(C)CCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H27N3O2S/c1-4-6-13-12(2)5-7-14-8-10-15(11-9-14)18(3,16)17/h12-13H,4-11H2,1-3H3
InChIKeyPVVDZIAUNGWQEE-UHFFFAOYSA-N
MW277.43 g/mol
LogP0.34
Rot. Bonds7

About 4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine

4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine (PubChem CID 62994650) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine
PubChem CID62994650
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC Name4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine
SMILESCCCNC(C)CCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H27N3O2S/c1-4-6-13-12(2)5-7-14-8-10-15(11-9-14)18(3,16)17/h12-13H,4-11H2,1-3H3
InChIKeyPVVDZIAUNGWQEE-UHFFFAOYSA-N
XLogP0.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-propylbutan-2-amine
CID 115559484
6-(aziridin-1-yl)-4-methyl-N-propylhexan-2-amine
CID 167270621
1-hexyl-4-methylsulfonylpiperazine
CID 91481078
1-methylsulfonyl-4-(2-propan-2-yloxyethyl)piperazine
CID 59596479
N,N-diethyl-1-[3-(propylamino)butyl]pyrrolidin-3-amine
CID 63169385
N,N,4-trimethyl-1-[3-(propylamino)butyl]pyrrolidin-3-amine
CID 81463851
2-(4-methylsulfonylpiperazin-1-yl)ethanol
CID 2762426
N-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]pentan-2-amine
CID 62776170
1-methyl-3-[3-(propylamino)butyl]imidazolidin-2-one
CID 62492199
2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)butan-1-amine
CID 103152498
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 47812632
4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline
CID 104501653

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine?
The IUPAC name of 4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine (CID 62994650) is 4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine?
The canonical SMILES for 4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine is CCCNC(C)CCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine?
The InChIKey is PVVDZIAUNGWQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-4-6-13-12(2)5-7-14-8-10-15(11-9-14)18(3,16)17/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine?
4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine has a molecular weight of 277.43 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylpiperazin-1-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 62994650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).