3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline

C12H19N3O2S — CID 43255651

IUPAC3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline
SMILESCN1CCN(S(=O)(=O)Cc2cccc(N)c2)CC1
InChIInChI=1S/C12H19N3O2S/c1-14-5-7-15(8-6-14)18(16,17)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10,13H2,1H3
InChIKeyIFDAQUPEXDSJEB-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.35
Rot. Bonds3

About 3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline

3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline (PubChem CID 43255651) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline
PubChem CID43255651
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline
SMILESCN1CCN(S(=O)(=O)Cc2cccc(N)c2)CC1
InChIInChI=1S/C12H19N3O2S/c1-14-5-7-15(8-6-14)18(16,17)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10,13H2,1H3
InChIKeyIFDAQUPEXDSJEB-UHFFFAOYSA-N
XLogP0.35
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(morpholin-4-ylsulfonylmethyl)aniline
CID 43255619
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline
CID 107452671
1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol
CID 114677570
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
CID 106585690
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983
2-[1-[(3-aminophenyl)methylsulfonyl]piperidin-3-yl]ethanol
CID 107211950
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline
CID 115341733
2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid
CID 154265851
1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
CID 150594830
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline (CID 43255651) is 3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline is CN1CCN(S(=O)(=O)Cc2cccc(N)c2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline?
The InChIKey is IFDAQUPEXDSJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-14-5-7-15(8-6-14)18(16,17)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10,13H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline?
3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline has a molecular weight of 269.37 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline is sourced from PubChem (CID 43255651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).