1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide

C10H16N2O2S2 — CID 63983289

IUPAC1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide
SMILESCSCCNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C10H16N2O2S2/c1-15-6-5-12-16(13,14)8-9-3-2-4-10(11)7-9/h2-4,7,12H,5-6,8,11H2,1H3
InChIKeyLEVVIVRKPLYVNP-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.05
Rot. Bonds6

About 1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide

1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide (PubChem CID 63983289) has the molecular formula C10H16N2O2S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide
PubChem CID63983289
Molecular FormulaC10H16N2O2S2
Molecular Weight260.38 g/mol
Exact Mass260.07
IUPAC Name1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide
SMILESCSCCNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C10H16N2O2S2/c1-15-6-5-12-16(13,14)8-9-3-2-4-10(11)7-9/h2-4,7,12H,5-6,8,11H2,1H3
InChIKeyLEVVIVRKPLYVNP-UHFFFAOYSA-N
XLogP1.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(methylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 114141318
1-[3-(ethylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 106063587
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide
CID 107814647
1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide
CID 43256176
3-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63983724
1-(3-aminophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
CID 43255852
1-(3-aminophenyl)-N-prop-2-ynylmethanesulfonamide
CID 61111385
ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
CID 64576918
1-(3-aminophenyl)-N-(2-pyridin-4-ylethyl)methanesulfonamide
CID 60914931
1-(3-aminophenyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]methanesulfonamide
CID 62975336
1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide
CID 106066257

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide (CID 63983289) is 1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide is CSCCNS(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide?
The InChIKey is LEVVIVRKPLYVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S2/c1-15-6-5-12-16(13,14)8-9-3-2-4-10(11)7-9/h2-4,7,12H,5-6,8,11H2,1H3.
What are the key properties of 1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide?
1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide has a molecular weight of 260.38 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide is sourced from PubChem (CID 63983289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).