2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide

C13H22N2O2S3 — CID 115985256

IUPAC2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)CCSc1cccc(N)c1
InChIInChI=1S/C13H22N2O2S3/c1-11(10-18-3)15(2)20(16,17)8-7-19-13-6-4-5-12(14)9-13/h4-6,9,11H,7-8,10,14H2,1-3H3
InChIKeyZKYGBEZABDLLRO-UHFFFAOYSA-N
MW334.53 g/mol
LogP2.37
Rot. Bonds8

About 2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide

2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide (PubChem CID 115985256) has the molecular formula C13H22N2O2S3 and a molecular weight of 334.53 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide
PubChem CID115985256
Molecular FormulaC13H22N2O2S3
Molecular Weight334.53 g/mol
Exact Mass334.08
IUPAC Name2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)CCSc1cccc(N)c1
InChIInChI=1S/C13H22N2O2S3/c1-11(10-18-3)15(2)20(16,17)8-7-19-13-6-4-5-12(14)9-13/h4-6,9,11H,7-8,10,14H2,1-3H3
InChIKeyZKYGBEZABDLLRO-UHFFFAOYSA-N
XLogP2.37
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
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

3,3'-Sulphonyldianiline
CID 11741
4-(Ethylsulfonyl)benzenamine
CID 22795
3-(Benzenesulfonyl)aniline
CID 486361
3-amino-N,N-dimethylbenzene-1-sulfonamide
CID 235520
3-(Methylsulphonyl)aniline
CID 428029
4-fluoro-N-[3-(methylthio)phenyl]benzenesulfonamide
CID 895817
4-(Ethanesulfonyl)aniline hydrochloride
CID 16196295
4-(2-Diethylaminoethylsulfonyl)-aniline
CID 414214
2-(Propane-2-sulfonyl)aniline
CID 12646366
3-(Methylsulfonyl)aniline hydrochloride
CID 2735179
3-Amino-N-butylbenzenesulfonamide
CID 5137973
N-[3-(methylsulfanyl)phenyl]benzenesulfonamide
CID 836479

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide (CID 115985256) is 2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide is CSCC(C)N(C)S(=O)(=O)CCSc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide?
The InChIKey is ZKYGBEZABDLLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S3/c1-11(10-18-3)15(2)20(16,17)8-7-19-13-6-4-5-12(14)9-13/h4-6,9,11H,7-8,10,14H2,1-3H3.
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide?
2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide has a molecular weight of 334.53 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide is sourced from PubChem (CID 115985256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).