4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H20ClFN2O5S — CID 133236011

IUPAC4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCOc1ccc(F)cc1)C1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H20ClFN2O5S/c24-16-6-11-21-20(14-16)27(33(29,30)19-4-2-1-3-5-19)15-22(32-21)23(28)26-12-13-31-18-9-7-17(25)8-10-18/h1-11,14,22H,12-13,15H2,(H,26,28)
InChIKeyWLMAOIKFZDPEJR-UHFFFAOYSA-N
MW490.94 g/mol
LogP3.63
Rot. Bonds7

About 4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133236011) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133236011
Molecular FormulaC23H20ClFN2O5S
Molecular Weight490.94 g/mol
Exact Mass490.08
IUPAC Name4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCOc1ccc(F)cc1)C1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H20ClFN2O5S/c24-16-6-11-21-20(14-16)27(33(29,30)19-4-2-1-3-5-19)15-22(32-21)23(28)26-12-13-31-18-9-7-17(25)8-10-18/h1-11,14,22H,12-13,15H2,(H,26,28)
InChIKeyWLMAOIKFZDPEJR-UHFFFAOYSA-N
XLogP3.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonyl)-6-chloro-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240502
(2R)-4-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065513
(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125071883
(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125070863
4-(benzenesulfonyl)-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229172
(2R)-6-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064740
N-[2-(3-chloro-4-methylphenoxy)ethyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240399
4-(benzenesulfonyl)-6-methyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133244774
4-(benzenesulfonyl)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240432
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125070862
4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133252218
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080309

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133236011) is 4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCOc1ccc(F)cc1)C1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1.
What is the InChIKey of 4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is WLMAOIKFZDPEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S/c24-16-6-11-21-20(14-16)27(33(29,30)19-4-2-1-3-5-19)15-22(32-21)23(28)26-12-13-31-18-9-7-17(25)8-10-18/h1-11,14,22H,12-13,15H2,(H,26,28).
What are the key properties of 4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 490.94 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-chloro-N-[2-(4-fluorophenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133236011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).