1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine

C13H17N3O3S — CID 43588143

IUPAC1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESCc1cc(CN(C)c2ccc(S(C)(=O)=O)cc2N)no1
InChIInChI=1S/C13H17N3O3S/c1-9-6-10(15-19-9)8-16(2)13-5-4-11(7-12(13)14)20(3,17)18/h4-7H,8,14H2,1-3H3
InChIKeyRJSRAZRAVWRGGE-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.61
Rot. Bonds4

About 1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine

1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 43588143) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
PubChem CID43588143
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESCc1cc(CN(C)c2ccc(S(C)(=O)=O)cc2N)no1
InChIInChI=1S/C13H17N3O3S/c1-9-6-10(15-19-9)8-16(2)13-5-4-11(7-12(13)14)20(3,17)18/h4-7H,8,14H2,1-3H3
InChIKeyRJSRAZRAVWRGGE-UHFFFAOYSA-N
XLogP1.61
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
CID 113315624
1-N,4-dimethyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,3-diamine
CID 62911287
2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine
CID 63734774
5-amino-6-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-1,3-dihydroindol-2-one
CID 43588157
1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
CID 43447947
3-amino-4-fluoro-N,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 115421282
1-N-methyl-1-N-(2-methylsulfanylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 112656763
1-N-(2-methoxyethyl)-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
CID 61427697
1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79476498
3-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 43587615
1-[2-amino-5-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]phenyl]ethanone
CID 104612411
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]ethanesulfonamide
CID 61356856

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine (CID 43588143) is 1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine is Cc1cc(CN(C)c2ccc(S(C)(=O)=O)cc2N)no1.
What is the InChIKey of 1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is RJSRAZRAVWRGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9-6-10(15-19-9)8-16(2)13-5-4-11(7-12(13)14)20(3,17)18/h4-7H,8,14H2,1-3H3.
What are the key properties of 1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 295.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 43588143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).