3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine

C15H26N2O2S — CID 82002582

IUPAC3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
SMILESCC(C)(C)CC(C)(C)Nc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C15H26N2O2S/c1-14(2,3)10-15(4,5)17-11-8-7-9-12(13(11)16)20(6,18)19/h7-9,17H,10,16H2,1-6H3
InChIKeyFLVLZCTUXPVGFP-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.30
Rot. Bonds4

About 3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine

3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine (PubChem CID 82002582) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
PubChem CID82002582
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
SMILESCC(C)(C)CC(C)(C)Nc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C15H26N2O2S/c1-14(2,3)10-15(4,5)17-11-8-7-9-12(13(11)16)20(6,18)19/h7-9,17H,10,16H2,1-6H3
InChIKeyFLVLZCTUXPVGFP-UHFFFAOYSA-N
XLogP3.30
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide
CID 106095627
2-amino-3-(2,4,4-trimethylpentan-2-ylamino)benzamide
CID 115545611
1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 114099168
2-amino-3-(tert-butylamino)benzenesulfonamide
CID 112674632
2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol
CID 106251375
3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426460
2-(2-amino-3-methylsulfonylanilino)ethylurea
CID 83117083
3-[2-amino-3-(dimethylsulfamoyl)anilino]-3-methylbutanamide
CID 106095636
2-(2-amino-3-sulfamoylanilino)-2-methylpropanamide
CID 112674844
1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82002397
1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82002659
2-amino-3-(tert-butylamino)-N,N-dimethylbenzenesulfonamide
CID 107115613

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine?
The IUPAC name of 3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine (CID 82002582) is 3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine is CC(C)(C)CC(C)(C)Nc1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine?
The InChIKey is FLVLZCTUXPVGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-14(2,3)10-15(4,5)17-11-8-7-9-12(13(11)16)20(6,18)19/h7-9,17H,10,16H2,1-6H3.
What are the key properties of 3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine?
3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine has a molecular weight of 298.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 82002582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).