4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide

C22H18ClFN2O5S — CID 26006052

IUPAC4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H18ClFN2O5S/c23-18-10-5-14(11-19(18)26-32(28,29)17-8-6-15(24)7-9-17)22(27)25-12-16-13-30-20-3-1-2-4-21(20)31-16/h1-11,16,26H,12-13H2,(H,25,27)/t16-/m1/s1
InChIKeyYLBIQOJQAFXLGY-MRXNPFEDSA-N
MW476.91 g/mol
LogP3.85
Rot. Bonds6

About 4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide

4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 26006052) has the molecular formula C22H18ClFN2O5S and a molecular weight of 476.91 g/mol. Its IUPAC name is 4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
PubChem CID26006052
Molecular FormulaC22H18ClFN2O5S
Molecular Weight476.91 g/mol
Exact Mass476.06
IUPAC Name4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H18ClFN2O5S/c23-18-10-5-14(11-19(18)26-32(28,29)17-8-6-15(24)7-9-17)22(27)25-12-16-13-30-20-3-1-2-4-21(20)31-16/h1-11,16,26H,12-13H2,(H,25,27)/t16-/m1/s1
InChIKeyYLBIQOJQAFXLGY-MRXNPFEDSA-N
XLogP3.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100577503
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide
CID 55684888
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100576488
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
4-chloro-N-(2-chlorophenyl)-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 30879902
4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 94344396
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125
3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide
CID 100577379
2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide
CID 2197223

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of 4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide (CID 26006052) is 4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for 4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for 4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide is O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is YLBIQOJQAFXLGY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18ClFN2O5S/c23-18-10-5-14(11-19(18)26-32(28,29)17-8-6-15(24)7-9-17)22(27)25-12-16-13-30-20-3-1-2-4-21(20)31-16/h1-11,16,26H,12-13H2,(H,25,27)/t16-/m1/s1.
What are the key properties of 4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 476.91 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 26006052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).