2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide

C13H22N2O2S3 — CID 115985246

IUPAC2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C13H22N2O2S3/c1-11(10-18-3)15(2)20(16,17)9-8-19-13-6-4-12(14)5-7-13/h4-7,11H,8-10,14H2,1-3H3
InChIKeyQGHIKJUVQRGBOG-UHFFFAOYSA-N
MW334.53 g/mol
LogP2.37
Rot. Bonds8

About 2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide

2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide (PubChem CID 115985246) has the molecular formula C13H22N2O2S3 and a molecular weight of 334.53 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide
PubChem CID115985246
Molecular FormulaC13H22N2O2S3
Molecular Weight334.53 g/mol
Exact Mass334.08
IUPAC Name2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C13H22N2O2S3/c1-11(10-18-3)15(2)20(16,17)9-8-19-13-6-4-12(14)5-7-13/h4-7,11H,8-10,14H2,1-3H3
InChIKeyQGHIKJUVQRGBOG-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

2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide
CID 115985256
2-(4-aminophenyl)sulfanyl-N-ethyl-N-(2-methylbutyl)ethanesulfonamide
CID 79481705
4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
CID 106725571
2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
CID 104827303
2-(4-aminophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]ethanesulfonamide
CID 107213650
4-amino-N-methyl-N-(1-methylsulfanylpropan-2-yl)thiophene-2-sulfonamide
CID 112656690
N,N-dimethyl-2-phenylsulfanylethanesulfonamide
CID 175834515
2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide
CID 106223717
4-(2-aminoethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661692
2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide
CID 112656551
2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 65104149
5-amino-2,3-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112656684

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide (CID 115985246) is 2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide is CSCC(C)N(C)S(=O)(=O)CCSc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide?
The InChIKey is QGHIKJUVQRGBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S3/c1-11(10-18-3)15(2)20(16,17)9-8-19-13-6-4-12(14)5-7-13/h4-7,11H,8-10,14H2,1-3H3.
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide?
2-(4-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-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide is sourced from PubChem (CID 115985246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).