3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline

C12H19N3O4S2 — CID 61126173

IUPAC3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H19N3O4S2/c1-10-9-11(13)3-4-12(10)21(18,19)15-7-5-14(6-8-15)20(2,16)17/h3-4,9H,5-8,13H2,1-2H3
InChIKeyIXTSLVVDVHEYID-UHFFFAOYSA-N
MW333.44 g/mol
LogP-0.16
Rot. Bonds3

About 3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline

3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline (PubChem CID 61126173) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
PubChem CID61126173
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H19N3O4S2/c1-10-9-11(13)3-4-12(10)21(18,19)15-7-5-14(6-8-15)20(2,16)17/h3-4,9H,5-8,13H2,1-2H3
InChIKeyIXTSLVVDVHEYID-UHFFFAOYSA-N
XLogP-0.16
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61125223
2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290
4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline
CID 61116607
[1-(4-amino-2-methylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43258868
4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline
CID 62204285
7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095885
[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623880
4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126558
4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 56806267
2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
CID 43628754
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline (CID 61126173) is 3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline is Cc1cc(N)ccc1S(=O)(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
The InChIKey is IXTSLVVDVHEYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-10-9-11(13)3-4-12(10)21(18,19)15-7-5-14(6-8-15)20(2,16)17/h3-4,9H,5-8,13H2,1-2H3.
What are the key properties of 3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline has a molecular weight of 333.44 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 61126173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).