2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide

C25H25FN2O6S — CID 30244929

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H25FN2O6S/c1-18-2-8-21(9-3-18)32-13-12-27-25(29)17-28(20-6-4-19(26)5-7-20)35(30,31)22-10-11-23-24(16-22)34-15-14-33-23/h2-11,16H,12-15,17H2,1H3,(H,27,29)
InChIKeyPIOJLMWQWCNQEF-UHFFFAOYSA-N
MW500.55 g/mol
LogP3.30
Rot. Bonds9

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide (PubChem CID 30244929) has the molecular formula C25H25FN2O6S and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide
PubChem CID30244929
Molecular FormulaC25H25FN2O6S
Molecular Weight500.55 g/mol
Exact Mass500.14
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H25FN2O6S/c1-18-2-8-21(9-3-18)32-13-12-27-25(29)17-28(20-6-4-19(26)5-7-20)35(30,31)22-10-11-23-24(16-22)34-15-14-33-23/h2-11,16H,12-15,17H2,1H3,(H,27,29)
InChIKeyPIOJLMWQWCNQEF-UHFFFAOYSA-N
XLogP3.30
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 1006651
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30211535
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30214602
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898371
N-[2-(4-methylphenoxy)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 30213285
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
CID 43898327
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 30245032
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 43898329
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9365896
(2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560733
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30211247
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 1075546

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide (CID 30244929) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide is Cc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide?
The InChIKey is PIOJLMWQWCNQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O6S/c1-18-2-8-21(9-3-18)32-13-12-27-25(29)17-28(20-6-4-19(26)5-7-20)35(30,31)22-10-11-23-24(16-22)34-15-14-33-23/h2-11,16H,12-15,17H2,1H3,(H,27,29).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide has a molecular weight of 500.55 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[2-(4-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 30244929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).