3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide

C20H16ClN3O6S — CID 20909815

IUPAC3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide
SMILESO=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)Nc1ccc(-c2ccno2)cc1
InChIInChI=1S/C20H16ClN3O6S/c21-14-9-15-17(29-11-20(26)24-15)10-18(14)31(27,28)8-6-19(25)23-13-3-1-12(2-4-13)16-5-7-22-30-16/h1-5,7,9-10H,6,8,11H2,(H,23,25)(H,24,26)
InChIKeyVBHNUUZFLLMOHN-UHFFFAOYSA-N
MW461.88 g/mol
LogP3.13
Rot. Bonds6

About 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide

3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide (PubChem CID 20909815) has the molecular formula C20H16ClN3O6S and a molecular weight of 461.88 g/mol. Its IUPAC name is 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide
PubChem CID20909815
Molecular FormulaC20H16ClN3O6S
Molecular Weight461.88 g/mol
Exact Mass461.04
IUPAC Name3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide
SMILESO=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)Nc1ccc(-c2ccno2)cc1
InChIInChI=1S/C20H16ClN3O6S/c21-14-9-15-17(29-11-20(26)24-15)10-18(14)31(27,28)8-6-19(25)23-13-3-1-12(2-4-13)16-5-7-22-30-16/h1-5,7,9-10H,6,8,11H2,(H,23,25)(H,24,26)
InChIKeyVBHNUUZFLLMOHN-UHFFFAOYSA-N
XLogP3.13
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide
CID 22551415
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
CID 22551270
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457865
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 126458836
6-chloro-7-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551500
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
N-(2-fluorophenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 22551261
ethyl 4-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoylamino]piperidine-1-carboxylate
CID 46273802
(4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682260
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
CID 92686801
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide?
The IUPAC name of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide (CID 20909815) is 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide?
The canonical SMILES for 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide is O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)Nc1ccc(-c2ccno2)cc1.
What is the InChIKey of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide?
The InChIKey is VBHNUUZFLLMOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O6S/c21-14-9-15-17(29-11-20(26)24-15)10-18(14)31(27,28)8-6-19(25)23-13-3-1-12(2-4-13)16-5-7-22-30-16/h1-5,7,9-10H,6,8,11H2,(H,23,25)(H,24,26).
What are the key properties of 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide?
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide has a molecular weight of 461.88 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 20909815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).