2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile

C13H26N4O2S — CID 62992779

IUPAC2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H26N4O2S/c1-12(2)15-13(3,11-14)5-6-16-7-9-17(10-8-16)20(4,18)19/h12,15H,5-10H2,1-4H3
InChIKeyBKDHJAVBNGABGB-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.23
Rot. Bonds6

About 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile

2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile (PubChem CID 62992779) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile
PubChem CID62992779
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Name2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H26N4O2S/c1-12(2)15-13(3,11-14)5-6-16-7-9-17(10-8-16)20(4,18)19/h12,15H,5-10H2,1-4H3
InChIKeyBKDHJAVBNGABGB-UHFFFAOYSA-N
XLogP0.23
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile (CID 62992779) is 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C)(C#N)CCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is BKDHJAVBNGABGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-12(2)15-13(3,11-14)5-6-16-7-9-17(10-8-16)20(4,18)19/h12,15H,5-10H2,1-4H3.
What are the key properties of 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile?
2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 302.44 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 62992779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).