3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide

C17H21FN4O5S — CID 9426987

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCc1noc(C)c1S(=O)(=O)NCCC(=O)N(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H21FN4O5S/c1-11-17(12(2)27-21-11)28(25,26)19-9-8-16(24)22(3)10-15(23)20-14-6-4-13(18)5-7-14/h4-7,19H,8-10H2,1-3H3,(H,20,23)
InChIKeySPEWYWXPWWJONJ-UHFFFAOYSA-N
MW412.44 g/mol
LogP1.20
Rot. Bonds8

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide

3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide (PubChem CID 9426987) has the molecular formula C17H21FN4O5S and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide
PubChem CID9426987
Molecular FormulaC17H21FN4O5S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCc1noc(C)c1S(=O)(=O)NCCC(=O)N(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H21FN4O5S/c1-11-17(12(2)27-21-11)28(25,26)19-9-8-16(24)22(3)10-15(23)20-14-6-4-13(18)5-7-14/h4-7,19H,8-10H2,1-3H3,(H,20,23)
InChIKeySPEWYWXPWWJONJ-UHFFFAOYSA-N
XLogP1.20
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9042128
3-(carbamoylamino)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide
CID 9426932
N-(2,3-dihydro-1H-inden-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 9369647
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614486
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614434
N-(3-chlorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 9042417
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 9207355
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 9402713
methyl 4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetyl]amino]benzoate
CID 110295798
N-(3-chloro-2-fluorophenyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 9146922
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 110335689
N-[3-(4-fluorophenoxy)propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110288279

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide (CID 9426987) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide is Cc1noc(C)c1S(=O)(=O)NCCC(=O)N(C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide?
The InChIKey is SPEWYWXPWWJONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O5S/c1-11-17(12(2)27-21-11)28(25,26)19-9-8-16(24)22(3)10-15(23)20-14-6-4-13(18)5-7-14/h4-7,19H,8-10H2,1-3H3,(H,20,23).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide has a molecular weight of 412.44 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 9426987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).