N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide

C27H31FN2O7S — CID 43901024

IUPACN-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
SMILESCCOc1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C27H31FN2O7S/c1-5-36-24-13-11-19(15-26(24)37-6-2)17-29-27(31)18-30(22-10-8-7-9-21(22)28)38(32,33)20-12-14-23(34-3)25(16-20)35-4/h7-16H,5-6,17-18H2,1-4H3,(H,29,31)
InChIKeyZJDAPVUNIWESGB-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.15
Rot. Bonds13

About N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide

N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide (PubChem CID 43901024) has the molecular formula C27H31FN2O7S and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
PubChem CID43901024
Molecular FormulaC27H31FN2O7S
Molecular Weight546.62 g/mol
Exact Mass546.18
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
SMILESCCOc1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C27H31FN2O7S/c1-5-36-24-13-11-19(15-26(24)37-6-2)17-29-27(31)18-30(22-10-8-7-9-21(22)28)38(32,33)20-12-14-23(34-3)25(16-20)35-4/h7-16H,5-6,17-18H2,1-4H3,(H,29,31)
InChIKeyZJDAPVUNIWESGB-UHFFFAOYSA-N
XLogP4.15
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 30256831
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 30272961
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 30265573
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide
CID 30301649
N-[(3,4-diethoxyphenyl)methyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30277070
N-[(3,4-diethoxyphenyl)methyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243318
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylphenyl)propyl]acetamide
CID 30271537
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30202889
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-ethoxyphenyl)acetamide
CID 30272598
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30264278
N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43901290
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-naphthalen-1-ylacetamide
CID 30259391

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide (CID 43901024) is N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide is CCOc1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide?
The InChIKey is ZJDAPVUNIWESGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O7S/c1-5-36-24-13-11-19(15-26(24)37-6-2)17-29-27(31)18-30(22-10-8-7-9-21(22)28)38(32,33)20-12-14-23(34-3)25(16-20)35-4/h7-16H,5-6,17-18H2,1-4H3,(H,29,31).
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide?
N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide has a molecular weight of 546.62 g/mol, XLogP of 4.15, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide is sourced from PubChem (CID 43901024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).