N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C30H26FN3O6S — CID 133159942

IUPACN-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCc1ccccc1)C1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c2ccccc2O1
InChIInChI=1S/C30H26FN3O6S/c31-22-10-12-23(13-11-22)33-41(37,38)25-16-14-24(15-17-25)39-20-29(35)34-19-28(40-27-9-5-4-8-26(27)34)30(36)32-18-21-6-2-1-3-7-21/h1-17,28,33H,18-20H2,(H,32,36)
InChIKeyPMLLRXQPGRJFCX-UHFFFAOYSA-N
MW575.62 g/mol
LogP4.12
Rot. Bonds9

About N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133159942) has the molecular formula C30H26FN3O6S and a molecular weight of 575.62 g/mol. Its IUPAC name is N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133159942
Molecular FormulaC30H26FN3O6S
Molecular Weight575.62 g/mol
Exact Mass575.15
IUPAC NameN-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCc1ccccc1)C1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c2ccccc2O1
InChIInChI=1S/C30H26FN3O6S/c31-22-10-12-23(13-11-22)33-41(37,38)25-16-14-24(15-17-25)39-20-29(35)34-19-28(40-27-9-5-4-8-26(27)34)30(36)32-18-21-6-2-1-3-7-21/h1-17,28,33H,18-20H2,(H,32,36)
InChIKeyPMLLRXQPGRJFCX-UHFFFAOYSA-N
XLogP4.12
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-[2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159968
N-benzyl-4-[2-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239004
(2R)-N-benzyl-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048071
methyl 4-[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159916
methyl 4-[2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159881
N-(2-phenylethyl)-4-[2-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159964
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800312
4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179856
N-benzyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239456
(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054390
N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239344

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133159942) is N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1ccccc1)C1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c2ccccc2O1.
What is the InChIKey of N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PMLLRXQPGRJFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O6S/c31-22-10-12-23(13-11-22)33-41(37,38)25-16-14-24(15-17-25)39-20-29(35)34-19-28(40-27-9-5-4-8-26(27)34)30(36)32-18-21-6-2-1-3-7-21/h1-17,28,33H,18-20H2,(H,32,36).
What are the key properties of N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 575.62 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133159942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).