N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide

C14H14N4O3S — CID 86815657

IUPACN-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
SMILESCc1noc2ncc(S(=O)(=O)NCc3cccc(N)c3)cc12
InChIInChI=1S/C14H14N4O3S/c1-9-13-6-12(8-16-14(13)21-18-9)22(19,20)17-7-10-3-2-4-11(15)5-10/h2-6,8,17H,7,15H2,1H3
InChIKeyXLOWHUMPPIAFGI-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.59
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide

N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide (PubChem CID 86815657) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
PubChem CID86815657
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC NameN-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
SMILESCc1noc2ncc(S(=O)(=O)NCc3cccc(N)c3)cc12
InChIInChI=1S/C14H14N4O3S/c1-9-13-6-12(8-16-14(13)21-18-9)22(19,20)17-7-10-3-2-4-11(15)5-10/h2-6,8,17H,7,15H2,1H3
InChIKeyXLOWHUMPPIAFGI-UHFFFAOYSA-N
XLogP1.59
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.59
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-[(2S)-2-amino-2-phenylethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
CID 97238560
2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonylamino]benzamide
CID 60617945
N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75415095
N-[(3-aminophenyl)methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 43593541
6-(methylamino)-N-[(3-methylphenyl)methyl]pyridine-3-sulfonamide
CID 62146516
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide;hydrochloride
CID 120876503
5-chloro-6-hydrazinyl-N-[(3-methylphenyl)methyl]pyridine-3-sulfonamide
CID 64607222
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
N-[(3-aminophenyl)methyl]-5-hydroxynaphthalene-1-sulfonamide
CID 10149841
3,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-sulfonamide
CID 3863030
N-(2-aminoethyl)-3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
CID 120874415

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide (CID 86815657) is N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide is Cc1noc2ncc(S(=O)(=O)NCc3cccc(N)c3)cc12.
What is the InChIKey of N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide?
The InChIKey is XLOWHUMPPIAFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-9-13-6-12(8-16-14(13)21-18-9)22(19,20)17-7-10-3-2-4-11(15)5-10/h2-6,8,17H,7,15H2,1H3.
What are the key properties of N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide?
N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide has a molecular weight of 318.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide is sourced from PubChem (CID 86815657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).