4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

C19H17ClN4O5S — CID 53127032

IUPAC4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCCN1C(=O)COc2ccc(-c3noc(CNS(=O)(=O)c4ccc(Cl)cc4)n3)cc21
InChIInChI=1S/C19H17ClN4O5S/c1-2-24-15-9-12(3-8-16(15)28-11-18(24)25)19-22-17(29-23-19)10-21-30(26,27)14-6-4-13(20)5-7-14/h3-9,21H,2,10-11H2,1H3
InChIKeyNKRPVEKKFCWFLW-UHFFFAOYSA-N
MW448.89 g/mol
LogP2.61
Rot. Bonds6

About 4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (PubChem CID 53127032) has the molecular formula C19H17ClN4O5S and a molecular weight of 448.89 g/mol. Its IUPAC name is 4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
PubChem CID53127032
Molecular FormulaC19H17ClN4O5S
Molecular Weight448.89 g/mol
Exact Mass448.06
IUPAC Name4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCCN1C(=O)COc2ccc(-c3noc(CNS(=O)(=O)c4ccc(Cl)cc4)n3)cc21
InChIInChI=1S/C19H17ClN4O5S/c1-2-24-15-9-12(3-8-16(15)28-11-18(24)25)19-22-17(29-23-19)10-21-30(26,27)14-6-4-13(20)5-7-14/h3-9,21H,2,10-11H2,1H3
InChIKeyNKRPVEKKFCWFLW-UHFFFAOYSA-N
XLogP2.61
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53127036
N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53011774
6-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127156
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one
CID 53127053
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824607
N-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]phenyl]propanamide
CID 86959815
N-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524
4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
CID 53127066
N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53009522
6-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127125

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (CID 53127032) is 4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is CCN1C(=O)COc2ccc(-c3noc(CNS(=O)(=O)c4ccc(Cl)cc4)n3)cc21.
What is the InChIKey of 4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is NKRPVEKKFCWFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5S/c1-2-24-15-9-12(3-8-16(15)28-11-18(24)25)19-22-17(29-23-19)10-21-30(26,27)14-6-4-13(20)5-7-14/h3-9,21H,2,10-11H2,1H3.
What are the key properties of 4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 448.89 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 53127032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).