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

C13H16N2O2S2 — CID 82003449

IUPAC3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
SMILESCC(Nc1cccc(S(C)(=O)=O)c1N)c1cccs1
InChIInChI=1S/C13H16N2O2S2/c1-9(11-6-4-8-18-11)15-10-5-3-7-12(13(10)14)19(2,16)17/h3-9,15H,14H2,1-2H3
InChIKeyHQLJXURAHFUSNM-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.91
Rot. Bonds4

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

3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine (PubChem CID 82003449) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
PubChem CID82003449
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
SMILESCC(Nc1cccc(S(C)(=O)=O)c1N)c1cccs1
InChIInChI=1S/C13H16N2O2S2/c1-9(11-6-4-8-18-11)15-10-5-3-7-12(13(10)14)19(2,16)17/h3-9,15H,14H2,1-2H3
InChIKeyHQLJXURAHFUSNM-UHFFFAOYSA-N
XLogP2.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 43534396
2-tert-butyl-N-(1-thiophen-2-ylethyl)aniline
CID 43682936
2-methyl-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 43737318
3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
CID 133414088
3-amino-N,N-dimethyl-4-(1-thiophen-2-ylethylamino)benzenesulfonamide
CID 43534380
4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 82785458
3-bromo-4-(1-thiophen-2-ylethylamino)benzenesulfonamide
CID 43745716
2-methyl-1-N-(1-thiophen-2-ylethyl)benzene-1,4-diamine
CID 43534379
4-N-(1-thiophen-2-ylethyl)benzene-1,4-diamine
CID 43534384
methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate
CID 82785539
2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid
CID 113386093
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-methylsulfonylbenzoate
CID 7724634

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine?
The IUPAC name of 3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine (CID 82003449) is 3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine is CC(Nc1cccc(S(C)(=O)=O)c1N)c1cccs1.
What is the InChIKey of 3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine?
The InChIKey is HQLJXURAHFUSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-9(11-6-4-8-18-11)15-10-5-3-7-12(13(10)14)19(2,16)17/h3-9,15H,14H2,1-2H3.
What are the key properties of 3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine?
3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine has a molecular weight of 296.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 82003449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).