N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide

C21H16FNO6S2 — CID 132523279

IUPACN-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide
SMILESO=C1OCc2ccccc2C1(F)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H16FNO6S2/c22-21(19-14-8-7-9-16(19)15-29-20(21)24)23(30(25,26)17-10-3-1-4-11-17)31(27,28)18-12-5-2-6-13-18/h1-14H,15H2
InChIKeyKKLMFQDQJAYYRF-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.95
Rot. Bonds5

About N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide

N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide (PubChem CID 132523279) has the molecular formula C21H16FNO6S2 and a molecular weight of 461.49 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide
PubChem CID132523279
Molecular FormulaC21H16FNO6S2
Molecular Weight461.49 g/mol
Exact Mass461.04
IUPAC NameN-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide
SMILESO=C1OCc2ccccc2C1(F)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H16FNO6S2/c22-21(19-14-8-7-9-16(19)15-29-20(21)24)23(30(25,26)17-10-3-1-4-11-17)31(27,28)18-12-5-2-6-13-18/h1-14H,15H2
InChIKeyKKLMFQDQJAYYRF-UHFFFAOYSA-N
XLogP2.95
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
CID 132523275
Methyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
CID 132523276
Benzyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-phenylacetate
CID 132523277
Ethyl 2-[bis(benzenesulfonyl)amino]-2-fluoro-2-(4-fluorophenyl)acetate
CID 132523281
N-(4-fluoro-3-oxoisochroman-4-yl)-N-(phenylsulfonyl)benzenesulfonamide
CID 139047696
benzyl (2S)-2-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 154721309
benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 95242572
(4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2418963
(4-fluorophenyl)methyl 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2418965
benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2436207
benzyl 2-[(1R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2436209
(4-fluorophenyl)methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4437915

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide (CID 132523279) is N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide is O=C1OCc2ccccc2C1(F)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide?
The InChIKey is KKLMFQDQJAYYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO6S2/c22-21(19-14-8-7-9-16(19)15-29-20(21)24)23(30(25,26)17-10-3-1-4-11-17)31(27,28)18-12-5-2-6-13-18/h1-14H,15H2.
What are the key properties of N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide?
N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide has a molecular weight of 461.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide is sourced from PubChem (CID 132523279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).