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

C14H23N3O2S — CID 63897640

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline
SMILESCN1CCN(C)C(CNc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C14H23N3O2S/c1-16-8-9-17(2)13(11-16)10-15-12-4-6-14(7-5-12)20(3,18)19/h4-7,13,15H,8-11H2,1-3H3
InChIKeyRKZDWQQRRUCGGN-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.75
Rot. Bonds4

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

N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline (PubChem CID 63897640) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline
PubChem CID63897640
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline
SMILESCN1CCN(C)C(CNc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C14H23N3O2S/c1-16-8-9-17(2)13(11-16)10-15-12-4-6-14(7-5-12)20(3,18)19/h4-7,13,15H,8-11H2,1-3H3
InChIKeyRKZDWQQRRUCGGN-UHFFFAOYSA-N
XLogP0.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline
CID 63899170
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
3-[(1,4-dimethylpiperazin-2-yl)methylamino]cyclopent-2-en-1-one
CID 104788526
4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 106027245
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 63898603
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
CID 115981375
4-methylsulfonyl-N-(thian-4-ylmethyl)aniline
CID 113412268
4-[(4-methylsulfonylanilino)methyl]cyclohexan-1-ol
CID 106130891
methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate
CID 63899023

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline (CID 63897640) is N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline is CN1CCN(C)C(CNc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline?
The InChIKey is RKZDWQQRRUCGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-16-8-9-17(2)13(11-16)10-15-12-4-6-14(7-5-12)20(3,18)19/h4-7,13,15H,8-11H2,1-3H3.
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline?
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline has a molecular weight of 297.42 g/mol, XLogP of 0.75, 4 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-methylsulfonylaniline is sourced from PubChem (CID 63897640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).