4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide

C14H16BrN3O4S — CID 108571321

IUPAC4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide
SMILESCc1noc(C)c1S(=O)(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3O4S/c1-9-13(10(2)22-18-9)23(20,21)17-8-7-16-14(19)11-3-5-12(15)6-4-11/h3-6,17H,7-8H2,1-2H3,(H,16,19)
InChIKeyRMFKGHHYMGZDTA-UHFFFAOYSA-N
MW402.27 g/mol
LogP1.76
Rot. Bonds6

About 4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide

4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide (PubChem CID 108571321) has the molecular formula C14H16BrN3O4S and a molecular weight of 402.27 g/mol. Its IUPAC name is 4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide
PubChem CID108571321
Molecular FormulaC14H16BrN3O4S
Molecular Weight402.27 g/mol
Exact Mass401.00
IUPAC Name4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide
SMILESCc1noc(C)c1S(=O)(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3O4S/c1-9-13(10(2)22-18-9)23(20,21)17-8-7-16-14(19)11-3-5-12(15)6-4-11/h3-6,17H,7-8H2,1-2H3,(H,16,19)
InChIKeyRMFKGHHYMGZDTA-UHFFFAOYSA-N
XLogP1.76
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]-4-methylbenzamide
CID 108570686
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108573316
5-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]furan-2-carboxamide
CID 108571899
3-chloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide
CID 108571403
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]-2-iodobenzamide
CID 108571226
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]propanamide
CID 108574106
N-[2-(4-bromophenyl)-2-hydroxypropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110291682
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 108571064
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]-3-methoxypropanamide
CID 108574145
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 3241358
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]ethyl]-4-methylbenzamide
CID 110636092
3,5-dimethyl-N-[2-(methylamino)ethyl]-1,2-oxazole-4-sulfonamide;hydrochloride
CID 119972982

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide (CID 108571321) is 4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide is Cc1noc(C)c1S(=O)(=O)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide?
The InChIKey is RMFKGHHYMGZDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O4S/c1-9-13(10(2)22-18-9)23(20,21)17-8-7-16-14(19)11-3-5-12(15)6-4-11/h3-6,17H,7-8H2,1-2H3,(H,16,19).
What are the key properties of 4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide?
4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide has a molecular weight of 402.27 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]benzamide is sourced from PubChem (CID 108571321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).