N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine

C12H16N2O3S — CID 116853340

IUPACN-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine
SMILESCNCCCS(=O)(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C12H16N2O3S/c1-9-14-11-5-4-10(8-12(11)17-9)18(15,16)7-3-6-13-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyVFORZQWVDHRJEC-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.52
Rot. Bonds5

About N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine

N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine (PubChem CID 116853340) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine
PubChem CID116853340
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine
SMILESCNCCCS(=O)(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C12H16N2O3S/c1-9-14-11-5-4-10(8-12(11)17-9)18(15,16)7-3-6-13-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyVFORZQWVDHRJEC-UHFFFAOYSA-N
XLogP1.52
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-ol
CID 116853227
N-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]ethanamine
CID 116853402
2-methyl-N-(3-methylbutyl)-1,3-benzoxazole-6-sulfonamide
CID 46374849
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine
CID 116933909
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 115195764
3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine
CID 117036247
N,N'-dimethyl-1-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 116948599
4-(methylamino)-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butanamide
CID 115155728
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
CID 64644872
N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine
CID 115227219
N,2-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 83537343
2-(3,4-dimethylphenyl)sulfonyl-N-methylethanamine
CID 64640024

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine?
The IUPAC name of N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine (CID 116853340) is N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine?
The canonical SMILES for N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine is CNCCCS(=O)(=O)c1ccc2nc(C)oc2c1.
What is the InChIKey of N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine?
The InChIKey is VFORZQWVDHRJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9-14-11-5-4-10(8-12(11)17-9)18(15,16)7-3-6-13-2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine?
N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine has a molecular weight of 268.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine is sourced from PubChem (CID 116853340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).