N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide

C12H20N2O4S2 — CID 82838670

IUPACN-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(Cc1ccccc1N)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C12H20N2O4S2/c1-10(2)14(20(17,18)9-19(3,15)16)8-11-6-4-5-7-12(11)13/h4-7,10H,8-9,13H2,1-3H3
InChIKeyKDMOVBCIHRDGIX-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.81
Rot. Bonds6

About N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide

N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide (PubChem CID 82838670) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide
PubChem CID82838670
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC NameN-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(Cc1ccccc1N)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C12H20N2O4S2/c1-10(2)14(20(17,18)9-19(3,15)16)8-11-6-4-5-7-12(11)13/h4-7,10H,8-9,13H2,1-3H3
InChIKeyKDMOVBCIHRDGIX-UHFFFAOYSA-N
XLogP0.81
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide?
The IUPAC name of N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide (CID 82838670) is N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide is CC(C)N(Cc1ccccc1N)S(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide?
The InChIKey is KDMOVBCIHRDGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-10(2)14(20(17,18)9-19(3,15)16)8-11-6-4-5-7-12(11)13/h4-7,10H,8-9,13H2,1-3H3.
What are the key properties of N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide?
N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide has a molecular weight of 320.44 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 82838670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).