2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine

C12H17N3O3S — CID 79893031

IUPAC2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine
SMILESCC(C)(CNc1nc2ccc(N)cc2o1)S(C)(=O)=O
InChIInChI=1S/C12H17N3O3S/c1-12(2,19(3,16)17)7-14-11-15-9-5-4-8(13)6-10(9)18-11/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyHPSFPAKBSDZYNR-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.65
Rot. Bonds4

About 2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine

2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79893031) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79893031
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine
SMILESCC(C)(CNc1nc2ccc(N)cc2o1)S(C)(=O)=O
InChIInChI=1S/C12H17N3O3S/c1-12(2,19(3,16)17)7-14-11-15-9-5-4-8(13)6-10(9)18-11/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyHPSFPAKBSDZYNR-UHFFFAOYSA-N
XLogP1.65
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.65
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

N-methyl-1,3-benzoxazol-2-amine
CID 590605
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 2824070
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)thiourea
CID 1472997
5-ethylsulfonyl-N-(3-methoxyphenyl)-1,3-benzoxazol-2-amine
CID 2401499
N-6-Benzoxazolyl-N'-ethylthiourea
CID 3845244
N-tert-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 929489
4-Methyl-4-[(6-nitro-1,3-benzoxazol-2-yl)amino]pentan-2-one
CID 931425
N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]-2-methylpropane-2-sulfonamide
CID 57396549
N-[2-(4-ethoxyanilino)-1,3-benzoxazol-6-yl]ethanesulfonamide
CID 57403512
3-[(1,3-benzoxazol-2-ylamino)methyl]-5-ethyl-6-methyl-1H-pyridin-2-one
CID 454825
N-allyl-N'-(2-methyl-1,3-benzoxazol-6-yl)thiourea
CID 4361373
5-((2-(Dimethylamino)benzo[d]oxazol-6-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 46882465

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine (CID 79893031) is 2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine is CC(C)(CNc1nc2ccc(N)cc2o1)S(C)(=O)=O.
What is the InChIKey of 2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is HPSFPAKBSDZYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2,19(3,16)17)7-14-11-15-9-5-4-8(13)6-10(9)18-11/h4-6H,7,13H2,1-3H3,(H,14,15).
What are the key properties of 2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine?
2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 283.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79893031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).