N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C13H17N3O4S — CID 43461531

IUPACN-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCC(O)c1ccc(N)cc1
InChIInChI=1S/C13H17N3O4S/c1-8-13(9(2)20-16-8)21(18,19)15-7-12(17)10-3-5-11(14)6-4-10/h3-6,12,15,17H,7,14H2,1-2H3
InChIKeyBTAKBCMDNWWNOF-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.89
Rot. Bonds5

About N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 43461531) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID43461531
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCC(O)c1ccc(N)cc1
InChIInChI=1S/C13H17N3O4S/c1-8-13(9(2)20-16-8)21(18,19)15-7-12(17)10-3-5-11(14)6-4-10/h3-6,12,15,17H,7,14H2,1-2H3
InChIKeyBTAKBCMDNWWNOF-UHFFFAOYSA-N
XLogP0.89
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 95982538
N-(3-ethyl-2-hydroxypentyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 103835124
3,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1,2-oxazole-4-sulfonamide
CID 113317186
N-(2-hydroxy-4,4-dimethylpentyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 103835464
N-(2-cyclopropyl-2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 55172754
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 93157673
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 6975865
N-[2-(4-aminophenyl)-2-hydroxyethyl]pyridine-3-sulfonamide
CID 43461535
N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide
CID 61457857
N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 51710552
3,5-dimethyl-N-(2-oxopropyl)-1,2-oxazole-4-sulfonamide
CID 64994317
N-(2-aminoethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride
CID 119960057

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 43461531) is N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCC(O)c1ccc(N)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is BTAKBCMDNWWNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8-13(9(2)20-16-8)21(18,19)15-7-12(17)10-3-5-11(14)6-4-10/h3-6,12,15,17H,7,14H2,1-2H3.
What are the key properties of N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 311.36 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 43461531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).