N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide

C21H19ClN4O5S — CID 50824607

IUPACN-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2N1Cc1noc(C2CC2)n1
InChIInChI=1S/C21H19ClN4O5S/c22-15-5-1-13(2-6-15)10-23-32(28,29)16-7-8-18-17(9-16)26(20(27)12-30-18)11-19-24-21(31-25-19)14-3-4-14/h1-2,5-9,14,23H,3-4,10-12H2
InChIKeyBCEOCHBXZXSZIV-UHFFFAOYSA-N
MW474.93 g/mol
LogP3.00
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide

N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824607) has the molecular formula C21H19ClN4O5S and a molecular weight of 474.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50824607
Molecular FormulaC21H19ClN4O5S
Molecular Weight474.93 g/mol
Exact Mass474.08
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2N1Cc1noc(C2CC2)n1
InChIInChI=1S/C21H19ClN4O5S/c22-15-5-1-13(2-6-15)10-23-32(28,29)16-7-8-18-17(9-16)26(20(27)12-30-18)11-19-24-21(31-25-19)14-3-4-14/h1-2,5-9,14,23H,3-4,10-12H2
InChIKeyBCEOCHBXZXSZIV-UHFFFAOYSA-N
XLogP3.00
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824769
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide
CID 50824507
N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824646
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824729
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824669
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106758
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824528
N-(3-cyanophenyl)-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824791
N-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524
N-(3-acetylphenyl)-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824691
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-propylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 50824710
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one
CID 50824491

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50824607) is N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2N1Cc1noc(C2CC2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is BCEOCHBXZXSZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5S/c22-15-5-1-13(2-6-15)10-23-32(28,29)16-7-8-18-17(9-16)26(20(27)12-30-18)11-19-24-21(31-25-19)14-3-4-14/h1-2,5-9,14,23H,3-4,10-12H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 474.93 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).