1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine

C14H18N2O2S2 — CID 79476498

IUPAC1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
SMILESCN(CCc1cccs1)c1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C14H18N2O2S2/c1-16(8-7-11-4-3-9-19-11)14-6-5-12(10-13(14)15)20(2,17)18/h3-6,9-10H,7-8,15H2,1-2H3
InChIKeyZMBFWPKVHXTYOE-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.41
Rot. Bonds5

About 1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine

1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine (PubChem CID 79476498) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
PubChem CID79476498
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
SMILESCN(CCc1cccs1)c1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C14H18N2O2S2/c1-16(8-7-11-4-3-9-19-11)14-6-5-12(10-13(14)15)20(2,17)18/h3-6,9-10H,7-8,15H2,1-2H3
InChIKeyZMBFWPKVHXTYOE-UHFFFAOYSA-N
XLogP2.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.41
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

methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79487908
1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
CID 43447947
1-N-methyl-1-N-(2-methylsulfanylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 112656763
1-N-(2-methoxyethyl)-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
CID 61427697
4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79475851
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 63773831
2-(difluoromethyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79476283
3-amino-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenesulfonamide
CID 79472414
1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382637
1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 82003034
1-N-methyl-1-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 43527368
2-(aminomethyl)-N,4-dimethyl-N-(2-thiophen-2-ylethyl)aniline
CID 114016664

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine (CID 79476498) is 1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine is CN(CCc1cccs1)c1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine?
The InChIKey is ZMBFWPKVHXTYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-16(8-7-11-4-3-9-19-11)14-6-5-12(10-13(14)15)20(2,17)18/h3-6,9-10H,7-8,15H2,1-2H3.
What are the key properties of 1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine?
1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine has a molecular weight of 310.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 79476498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).