2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide

C12H20N2O2S3 — CID 112656551

IUPAC2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide
SMILESCSCCN(C)S(=O)(=O)CCSc1ccccc1N
InChIInChI=1S/C12H20N2O2S3/c1-14(7-8-17-2)19(15,16)10-9-18-12-6-4-3-5-11(12)13/h3-6H,7-10,13H2,1-2H3
InChIKeyMBXBDDMOTPHBCR-UHFFFAOYSA-N
MW320.50 g/mol
LogP1.99
Rot. Bonds8

About 2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide

2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide (PubChem CID 112656551) has the molecular formula C12H20N2O2S3 and a molecular weight of 320.50 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide
PubChem CID112656551
Molecular FormulaC12H20N2O2S3
Molecular Weight320.50 g/mol
Exact Mass320.07
IUPAC Name2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide
SMILESCSCCN(C)S(=O)(=O)CCSc1ccccc1N
InChIInChI=1S/C12H20N2O2S3/c1-14(7-8-17-2)19(15,16)10-9-18-12-6-4-3-5-11(12)13/h3-6H,7-10,13H2,1-2H3
InChIKeyMBXBDDMOTPHBCR-UHFFFAOYSA-N
XLogP1.99
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 51.99
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

Benzenamine, 2-(phenylsulfonyl)-
CID 77956
4-amino-N,N-diethylbenzene-1-sulfonamide
CID 95067
2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide
CID 116814
4-(Ethylsulfonyl)benzenamine
CID 22795
2-Methanesulfonylaniline
CID 244659
Benzenamine, 2,2'-sulfonylbis-
CID 148620
N-Methyl-2-(methylsulfonyl)benzenamine
CID 14196351
4-(Ethanesulfonyl)aniline hydrochloride
CID 16196295
4-(2-Diethylaminoethylsulfonyl)-aniline
CID 414214
2-amino-N-methylbenzene-1-sulfonamide
CID 1132840
2-(Propane-2-sulfonyl)aniline
CID 12646366
2-Methanesulfinylaniline
CID 12913076

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide (CID 112656551) is 2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide is CSCCN(C)S(=O)(=O)CCSc1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide?
The InChIKey is MBXBDDMOTPHBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S3/c1-14(7-8-17-2)19(15,16)10-9-18-12-6-4-3-5-11(12)13/h3-6H,7-10,13H2,1-2H3.
What are the key properties of 2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide?
2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide has a molecular weight of 320.50 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-N-methyl-N-(2-methylsulfanylethyl)ethanesulfonamide is sourced from PubChem (CID 112656551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).