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

C21H21ClN4O6S — CID 53106461

IUPAC6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)cc1
InChIInChI=1S/C21H21ClN4O6S/c1-3-30-15-6-4-14(5-7-15)10-23-33(28,29)19-9-18-17(8-16(19)22)26(21(27)12-31-18)11-20-24-13(2)32-25-20/h4-9,23H,3,10-12H2,1-2H3
InChIKeyQSVQSBSQPYMIJT-UHFFFAOYSA-N
MW492.94 g/mol
LogP2.83
Rot. Bonds8

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

6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106461) has the molecular formula C21H21ClN4O6S and a molecular weight of 492.94 g/mol. Its IUPAC name is 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID53106461
Molecular FormulaC21H21ClN4O6S
Molecular Weight492.94 g/mol
Exact Mass492.09
IUPAC Name6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)cc1
InChIInChI=1S/C21H21ClN4O6S/c1-3-30-15-6-4-14(5-7-15)10-23-33(28,29)19-9-18-17(8-16(19)22)26(21(27)12-31-18)11-20-24-13(2)32-25-20/h4-9,23H,3,10-12H2,1-2H3
InChIKeyQSVQSBSQPYMIJT-UHFFFAOYSA-N
XLogP2.83
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106561
6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106458
6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106450
6-chloro-N-(2,3-dimethylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106396
6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106446
N-(4-ethoxyphenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106612
6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide
CID 95085376
6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
CID 53106516
N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106551
N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106494
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-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106637

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide (CID 53106461) is 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is CCOc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)N(Cc2noc(C)n2)C(=O)CO3)cc1.
What is the InChIKey of 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is QSVQSBSQPYMIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6S/c1-3-30-15-6-4-14(5-7-15)10-23-33(28,29)19-9-18-17(8-16(19)22)26(21(27)12-31-18)11-20-24-13(2)32-25-20/h4-9,23H,3,10-12H2,1-2H3.
What are the key properties of 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 492.94 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).