N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide

C9H14N2O4S2 — CID 82840479

IUPACN-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NCc1ccccc1N
InChIInChI=1S/C9H14N2O4S2/c1-16(12,13)7-17(14,15)11-6-8-4-2-3-5-9(8)10/h2-5,11H,6-7,10H2,1H3
InChIKeyTWHYMYQZGOKSSQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP-0.31
Rot. Bonds5

About N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide

N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82840479) has the molecular formula C9H14N2O4S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82840479
Molecular FormulaC9H14N2O4S2
Molecular Weight278.35 g/mol
Exact Mass278.04
IUPAC NameN-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NCc1ccccc1N
InChIInChI=1S/C9H14N2O4S2/c1-16(12,13)7-17(14,15)11-6-8-4-2-3-5-9(8)10/h2-5,11H,6-7,10H2,1H3
InChIKeyTWHYMYQZGOKSSQ-UHFFFAOYSA-N
XLogP-0.31
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminophenyl)-N-ethylmethanesulfonamide
CID 62021443
N-[2-(2-aminophenoxy)ethyl]-1-methylsulfonylmethanesulfonamide
CID 82840011
N-[(3-amino-2-methylphenyl)methyl]propane-1-sulfonamide
CID 103110469
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 82840107
1-(2-aminophenyl)-N-[(5-ethylthiophen-2-yl)methyl]methanesulfonamide
CID 106006785
1-(2-aminophenyl)-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 62022430
1-(2-aminophenyl)-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 62020325
2-ethylaniline;sulfuric acid
CID 67820112
N-[(3-amino-2-methylphenyl)methyl]-2-phenylethanesulfonamide
CID 103110484
2-(hydrazinylmethyl)aniline
CID 126609519
1-(2-aminophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanesulfonamide
CID 82882627
ethane;2-ethylaniline
CID 90841248

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide (CID 82840479) is N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)NCc1ccccc1N.
What is the InChIKey of N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is TWHYMYQZGOKSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S2/c1-16(12,13)7-17(14,15)11-6-8-4-2-3-5-9(8)10/h2-5,11H,6-7,10H2,1H3.
What are the key properties of N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide?
N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 278.35 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82840479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).