1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine

C13H16N2O2S2 — CID 82003034

IUPAC1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
SMILESCN(Cc1cccs1)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H16N2O2S2/c1-15(9-10-5-4-8-18-10)11-6-3-7-12(13(11)14)19(2,16)17/h3-8H,9,14H2,1-2H3
InChIKeyRNFFQQUCCAMWTC-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.37
Rot. Bonds4

About 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine

1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine (PubChem CID 82003034) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
PubChem CID82003034
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
SMILESCN(Cc1cccs1)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H16N2O2S2/c1-15(9-10-5-4-8-18-10)11-6-3-7-12(13(11)14)19(2,16)17/h3-8H,9,14H2,1-2H3
InChIKeyRNFFQQUCCAMWTC-UHFFFAOYSA-N
XLogP2.37
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.37
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

1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
CID 82003657
3-amino-N,2-dimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43527306
1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79476498
2-(aminomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 43527788
3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile
CID 82002403
2-[[sulfamoyl(thiophen-2-ylmethyl)amino]methyl]thiophene
CID 112684189
2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide
CID 82002404
1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003552
2-amino-N,N-dimethyl-3-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 107115573
4-N-methyl-4-N-(thiophen-2-ylmethyl)-1H-pyrazole-4,5-diamine
CID 82236281
2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 66092918
1-N-methyl-1-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 43527368

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine (CID 82003034) is 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine is CN(Cc1cccs1)c1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is RNFFQQUCCAMWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-15(9-10-5-4-8-18-10)11-6-3-7-12(13(11)14)19(2,16)17/h3-8H,9,14H2,1-2H3.
What are the key properties of 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?
1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 296.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 82003034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).