2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine

C13H21N3O2S — CID 43628754

IUPAC2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
SMILESCc1cc(N)ccc1NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H21N3O2S/c1-10-9-11(14)3-4-13(10)15-12-5-7-16(8-6-12)19(2,17)18/h3-4,9,12,15H,5-8,14H2,1-2H3
InChIKeyJFHRDLMILHJYPU-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.41
Rot. Bonds3

About 2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine

2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine (PubChem CID 43628754) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
PubChem CID43628754
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
SMILESCc1cc(N)ccc1NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H21N3O2S/c1-10-9-11(14)3-4-13(10)15-12-5-7-16(8-6-12)19(2,17)18/h3-4,9,12,15H,5-8,14H2,1-2H3
InChIKeyJFHRDLMILHJYPU-UHFFFAOYSA-N
XLogP1.41
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine
CID 43628743
3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine
CID 142620981
1-N-(4-ethylcyclohexyl)-2-methylbenzene-1,4-diamine
CID 54955528
4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 90410534
3-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 145496921
2-methyl-1-N-(3-methylcyclopentyl)benzene-1,4-diamine
CID 114543163
3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126173
ethane;N-(4-methylphenyl)-1-methylsulfonylpiperidin-4-amine
CID 144986439
N-(2-methoxyphenyl)-1-methylsulfonylpiperidin-4-amine
CID 4270050
1-cyclopropylsulfonyl-N-(2-methyl-4-nitrophenyl)piperidin-4-amine
CID 133348599
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 24592331
2-methoxy-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
CID 63669829

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine?
The IUPAC name of 2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine (CID 43628754) is 2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine?
The canonical SMILES for 2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine is Cc1cc(N)ccc1NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine?
The InChIKey is JFHRDLMILHJYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10-9-11(14)3-4-13(10)15-12-5-7-16(8-6-12)19(2,17)18/h3-4,9,12,15H,5-8,14H2,1-2H3.
What are the key properties of 2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine?
2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine has a molecular weight of 283.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 43628754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).