6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide

C19H17ClN4O5S — CID 53106516

IUPAC6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4ccccc4)c(Cl)cc32)no1
InChIInChI=1S/C19H17ClN4O5S/c1-2-18-21-17(22-29-18)10-24-14-8-13(20)16(9-15(14)28-11-19(24)25)30(26,27)23-12-6-4-3-5-7-12/h3-9,23H,2,10-11H2,1H3
InChIKeyKBRMSPZNIFSAIN-UHFFFAOYSA-N
MW448.89 g/mol
LogP3.01
Rot. Bonds6

About 6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide

6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106516) has the molecular formula C19H17ClN4O5S and a molecular weight of 448.89 g/mol. Its IUPAC name is 6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
PubChem CID53106516
Molecular FormulaC19H17ClN4O5S
Molecular Weight448.89 g/mol
Exact Mass448.06
IUPAC Name6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4ccccc4)c(Cl)cc32)no1
InChIInChI=1S/C19H17ClN4O5S/c1-2-18-21-17(22-29-18)10-24-14-8-13(20)16(9-15(14)28-11-19(24)25)30(26,27)23-12-6-4-3-5-7-12/h3-9,23H,2,10-11H2,1H3
InChIKeyKBRMSPZNIFSAIN-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide (CID 53106516) is 6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide is CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4ccccc4)c(Cl)cc32)no1.
What is the InChIKey of 6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide?
The InChIKey is KBRMSPZNIFSAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5S/c1-2-18-21-17(22-29-18)10-24-14-8-13(20)16(9-15(14)28-11-19(24)25)30(26,27)23-12-6-4-3-5-7-12/h3-9,23H,2,10-11H2,1H3.
What are the key properties of 6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide?
6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide has a molecular weight of 448.89 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).