1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine

C12H20N2O4S2 — CID 78954539

IUPAC1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C12H20N2O4S2/c1-12(2,13)8-14-10-6-5-9(19(3,15)16)7-11(10)20(4,17)18/h5-7,14H,8,13H2,1-4H3
InChIKeyIBFHPDXRYYRUIN-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.64
Rot. Bonds5

About 1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine

1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine (PubChem CID 78954539) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
PubChem CID78954539
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C12H20N2O4S2/c1-12(2,13)8-14-10-6-5-9(19(3,15)16)7-11(10)20(4,17)18/h5-7,14H,8,13H2,1-4H3
InChIKeyIBFHPDXRYYRUIN-UHFFFAOYSA-N
XLogP0.64
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[2,4-bis(methylsulfonyl)anilino]-4-(dimethylamino)-2-methylbutan-2-ol
CID 99788390
N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline
CID 65027570
2-(ethylamino)-5-methylsulfonylbenzenesulfonamide
CID 61036669
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 133292918
4-[(2-amino-2-methylpropyl)amino]-3-fluorobenzenesulfonamide
CID 115303754
(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
CID 96504192
3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
CID 66170096
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 51271206
5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile
CID 133299706
N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline
CID 115455744
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
(4-methylsulfonyl-2-thiomorpholin-4-ylsulfonylphenyl)hydrazine
CID 43455086

Frequently Asked Questions

What is the IUPAC name of 1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine (CID 78954539) is 1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine is CC(C)(N)CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O.
What is the InChIKey of 1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine?
The InChIKey is IBFHPDXRYYRUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-12(2,13)8-14-10-6-5-9(19(3,15)16)7-11(10)20(4,17)18/h5-7,14H,8,13H2,1-4H3.
What are the key properties of 1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine?
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine has a molecular weight of 320.44 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 78954539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).