2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide

C12H20N2O5S2 — CID 79377506

IUPAC2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C12H20N2O5S2/c1-12(2,15)8-14(3)21(18,19)11-7-9(20(4,16)17)5-6-10(11)13/h5-7,15H,8,13H2,1-4H3
InChIKeyVHBZEGDUBAOICA-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.06
Rot. Bonds5

About 2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide

2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide (PubChem CID 79377506) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
PubChem CID79377506
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C12H20N2O5S2/c1-12(2,15)8-14(3)21(18,19)11-7-9(20(4,16)17)5-6-10(11)13/h5-7,15H,8,13H2,1-4H3
InChIKeyVHBZEGDUBAOICA-UHFFFAOYSA-N
XLogP0.06
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 115330222
2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 62145505
2-amino-N-(cyclobutylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 62856614
3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 113288382
4-amino-N-(2-hydroxy-2-methylpropyl)-N-methylnaphthalene-1-sulfonamide
CID 115944505
3-amino-N-(2-hydroxy-2-methylpropyl)-4-methoxy-N-methylbenzenesulfonamide
CID 79382417
2-amino-N-cyclopropyl-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 62143938
1-(2-amino-N-ethyl-4-methylsulfonylanilino)-2-methylpropan-2-ol
CID 79381958
4-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387236
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697
5-amino-N-(2-hydroxy-2-methylpropyl)-N-methylquinoline-8-sulfonamide
CID 104850488
2-amino-N-(2-hydroxy-2-methylpropyl)-N-methylpyridine-3-sulfonamide
CID 79381363

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide (CID 79377506) is 2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide is CN(CC(C)(C)O)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1N.
What is the InChIKey of 2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
The InChIKey is VHBZEGDUBAOICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-12(2,15)8-14(3)21(18,19)11-7-9(20(4,16)17)5-6-10(11)13/h5-7,15H,8,13H2,1-4H3.
What are the key properties of 2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide has a molecular weight of 336.44 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 79377506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).