N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline

C15H25N3O2S — CID 63899170

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCC2CN(C)CCN2C)cc1
InChIInChI=1S/C15H25N3O2S/c1-4-21(19,20)15-7-5-13(6-8-15)16-11-14-12-17(2)9-10-18(14)3/h5-8,14,16H,4,9-12H2,1-3H3
InChIKeyMVJALQUBNGOZHO-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.14
Rot. Bonds5

About N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline

N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline (PubChem CID 63899170) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline
PubChem CID63899170
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCC2CN(C)CCN2C)cc1
InChIInChI=1S/C15H25N3O2S/c1-4-21(19,20)15-7-5-13(6-8-15)16-11-14-12-17(2)9-10-18(14)3/h5-8,14,16H,4,9-12H2,1-3H3
InChIKeyMVJALQUBNGOZHO-UHFFFAOYSA-N
XLogP1.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline
CID 63897640
4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 106027245
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline
CID 63897830
5-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridine-2,5-diamine
CID 63897051
N-[(1,4-dimethylpiperazin-2-yl)methyl]-6-nitropyridin-3-amine
CID 63897277
N-[(1,4-dimethylpiperazin-2-yl)methyl]naphthalen-2-amine
CID 63897643
N-[(3-aminocyclobutyl)methyl]-4-ethylsulfonylaniline
CID 66006290
3-[(4-ethylsulfonylanilino)methyl]cyclobutan-1-ol
CID 66006142
3-[(1,4-dimethylpiperazin-2-yl)methylamino]cyclopent-2-en-1-one
CID 104788526
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 63898603
4-ethylsulfonyl-N-[(3-methylcyclopentyl)methyl]aniline
CID 107413945
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
CID 115981375

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline (CID 63899170) is N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NCC2CN(C)CCN2C)cc1.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline?
The InChIKey is MVJALQUBNGOZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-4-21(19,20)15-7-5-13(6-8-15)16-11-14-12-17(2)9-10-18(14)3/h5-8,14,16H,4,9-12H2,1-3H3.
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline?
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline has a molecular weight of 311.45 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline is sourced from PubChem (CID 63899170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).