1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide

C13H22N2O2S2 — CID 112656646

IUPAC1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C13H22N2O2S2/c1-4-12(9-18-3)15(2)19(16,17)10-11-7-5-6-8-13(11)14/h5-8,12H,4,9-10,14H2,1-3H3
InChIKeyYWLSJLDIFWIBRG-UHFFFAOYSA-N
MW302.46 g/mol
LogP2.17
Rot. Bonds7

About 1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide

1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide (PubChem CID 112656646) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
PubChem CID112656646
Molecular FormulaC13H22N2O2S2
Molecular Weight302.46 g/mol
Exact Mass302.11
IUPAC Name1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C13H22N2O2S2/c1-4-12(9-18-3)15(2)19(16,17)10-11-7-5-6-8-13(11)14/h5-8,12H,4,9-10,14H2,1-3H3
InChIKeyYWLSJLDIFWIBRG-UHFFFAOYSA-N
XLogP2.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminophenyl)-N-methyl-N-propan-2-ylmethanesulfonamide
CID 62022605
1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
CID 115988136
1-(2-aminophenyl)-N-methyl-N-pentylmethanesulfonamide
CID 62020148
1-(2-aminophenyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)methanesulfonamide
CID 79471332
2-[(2-aminophenyl)methylsulfonyl-methylamino]acetamide
CID 62020888
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115993796
2-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656640
1-(2-aminophenyl)-N,N-dibutylmethanesulfonamide
CID 62020523
N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460402
1-(2-aminophenyl)-N-[(2-hydroxyphenyl)methyl]-N-methylmethanesulfonamide
CID 62022053
1-(2-aminophenyl)-N-(3-methoxyphenyl)-N-methylmethanesulfonamide
CID 62021691
4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985226

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
The IUPAC name of 1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide (CID 112656646) is 1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
The canonical SMILES for 1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide is CCC(CSC)N(C)S(=O)(=O)Cc1ccccc1N.
What is the InChIKey of 1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
The InChIKey is YWLSJLDIFWIBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-4-12(9-18-3)15(2)19(16,17)10-11-7-5-6-8-13(11)14/h5-8,12H,4,9-10,14H2,1-3H3.
What are the key properties of 1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide has a molecular weight of 302.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide is sourced from PubChem (CID 112656646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).