N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide

C24H22ClFN2O5S — CID 99950865

IUPACN-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22ClFN2O5S/c1-27(15-17-2-4-18(25)5-3-17)24(29)16-28(20-8-6-19(26)7-9-20)34(30,31)21-10-11-22-23(14-21)33-13-12-32-22/h2-11,14H,12-13,15-16H2,1H3
InChIKeyXLQVHPKQAJETET-UHFFFAOYSA-N
MW504.97 g/mol
LogP4.10
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide

N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide (PubChem CID 99950865) has the molecular formula C24H22ClFN2O5S and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide
PubChem CID99950865
Molecular FormulaC24H22ClFN2O5S
Molecular Weight504.97 g/mol
Exact Mass504.09
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22ClFN2O5S/c1-27(15-17-2-4-18(25)5-3-17)24(29)16-28(20-8-6-19(26)7-9-20)34(30,31)21-10-11-22-23(14-21)33-13-12-32-22/h2-11,14H,12-13,15-16H2,1H3
InChIKeyXLQVHPKQAJETET-UHFFFAOYSA-N
XLogP4.10
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-methylacetamide
CID 30397568
(2R)-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide
CID 100574414
N-benzyl-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylanilino]-N-methylacetamide
CID 4787146
2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645005
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
CID 133262760
2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248365
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 99956830
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-propylbutanamide
CID 100593429
(2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560733
N-[(4-chlorophenyl)methyl]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-methylacetamide
CID 92676638
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 1006651
(2R)-2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100734047

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide (CID 99950865) is N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide is CN(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide?
The InChIKey is XLQVHPKQAJETET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O5S/c1-27(15-17-2-4-18(25)5-3-17)24(29)16-28(20-8-6-19(26)7-9-20)34(30,31)21-10-11-22-23(14-21)33-13-12-32-22/h2-11,14H,12-13,15-16H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide?
N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide has a molecular weight of 504.97 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide is sourced from PubChem (CID 99950865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).