4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline

C14H23N3O3S — CID 82888470

IUPAC4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
SMILESCOc1ccc(N)c(S(=O)(=O)CCN2CCN(C)CC2)c1
InChIInChI=1S/C14H23N3O3S/c1-16-5-7-17(8-6-16)9-10-21(18,19)14-11-12(20-2)3-4-13(14)15/h3-4,11H,5-10,15H2,1-2H3
InChIKeySDDOKXDDYJYNPV-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.30
Rot. Bonds5

About 4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline

4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline (PubChem CID 82888470) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
PubChem CID82888470
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
SMILESCOc1ccc(N)c(S(=O)(=O)CCN2CCN(C)CC2)c1
InChIInChI=1S/C14H23N3O3S/c1-16-5-7-17(8-6-16)9-10-21(18,19)14-11-12(20-2)3-4-13(14)15/h3-4,11H,5-10,15H2,1-2H3
InChIKeySDDOKXDDYJYNPV-UHFFFAOYSA-N
XLogP0.30
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline
CID 81207138
2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
CID 82891510
4-methoxy-2-(methoxymethylsulfonyl)aniline
CID 81207309
4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81206904
2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline
CID 113474819
4-ethoxy-2-(3-pyrrolidin-1-ylpropylsulfonyl)aniline
CID 81175150
2-(2-amino-5-methoxyphenyl)sulfonylacetamide
CID 81207136
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
4-[(2-amino-5-methoxyphenyl)sulfonylmethyl]phenol
CID 81206980
2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline
CID 81207392
2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline
CID 81206584
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
The IUPAC name of 4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline (CID 82888470) is 4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline.
What is the SMILES notation for 4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
The canonical SMILES for 4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline is COc1ccc(N)c(S(=O)(=O)CCN2CCN(C)CC2)c1.
What is the InChIKey of 4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
The InChIKey is SDDOKXDDYJYNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-16-5-7-17(8-6-16)9-10-21(18,19)14-11-12(20-2)3-4-13(14)15/h3-4,11H,5-10,15H2,1-2H3.
What are the key properties of 4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline?
4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline has a molecular weight of 313.42 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline is sourced from PubChem (CID 82888470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).