N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C27H21FN2O7S2 — CID 166376399

IUPACN-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)C1COc2ccccc2O1
InChIInChI=1S/C27H21FN2O7S2/c28-22-16-15-19(29-27(31)26-18-36-24-13-7-8-14-25(24)37-26)17-23(22)30(38(32,33)20-9-3-1-4-10-20)39(34,35)21-11-5-2-6-12-21/h1-17,26H,18H2,(H,29,31)
InChIKeyGQUJJBXPGSUEKQ-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.19
Rot. Bonds7

About N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 166376399) has the molecular formula C27H21FN2O7S2 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID166376399
Molecular FormulaC27H21FN2O7S2
Molecular Weight568.60 g/mol
Exact Mass568.08
IUPAC NameN-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)C1COc2ccccc2O1
InChIInChI=1S/C27H21FN2O7S2/c28-22-16-15-19(29-27(31)26-18-36-24-13-7-8-14-25(24)37-26)17-23(22)30(38(32,33)20-9-3-1-4-10-20)39(34,35)21-11-5-2-6-12-21/h1-17,26H,18H2,(H,29,31)
InChIKeyGQUJJBXPGSUEKQ-UHFFFAOYSA-N
XLogP4.19
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42908243
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5017657
(3S)-N-[3-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7760069
(3S)-N-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1090883
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(6-fluoro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103789852
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4075154
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4882812
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
(3R)-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117122

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 166376399) is N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)C1COc2ccccc2O1.
What is the InChIKey of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GQUJJBXPGSUEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O7S2/c28-22-16-15-19(29-27(31)26-18-36-24-13-7-8-14-25(24)37-26)17-23(22)30(38(32,33)20-9-3-1-4-10-20)39(34,35)21-11-5-2-6-12-21/h1-17,26H,18H2,(H,29,31).
What are the key properties of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 568.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 166376399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).