N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide

C33H34FN3O8S — CID 43900741

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C33H34FN3O8S/c1-42-28-15-13-22(19-30(28)44-3)17-18-35-33(39)24-9-5-7-11-26(24)36-32(38)21-37(27-12-8-6-10-25(27)34)46(40,41)23-14-16-29(43-2)31(20-23)45-4/h5-16,19-20H,17-18,21H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyKJJQKCCGMWRWGC-UHFFFAOYSA-N
MW651.71 g/mol
LogP4.67
Rot. Bonds14

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide (PubChem CID 43900741) has the molecular formula C33H34FN3O8S and a molecular weight of 651.71 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide
PubChem CID43900741
Molecular FormulaC33H34FN3O8S
Molecular Weight651.71 g/mol
Exact Mass651.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C33H34FN3O8S/c1-42-28-15-13-22(19-30(28)44-3)17-18-35-33(39)24-9-5-7-11-26(24)36-32(38)21-37(27-12-8-6-10-25(27)34)46(40,41)23-14-16-29(43-2)31(20-23)45-4/h5-16,19-20H,17-18,21H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyKJJQKCCGMWRWGC-UHFFFAOYSA-N
XLogP4.67
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.71
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide
CID 43899862
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30264278
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-naphthalen-1-ylacetamide
CID 30259391
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 21372862
2-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbenzamide
CID 30271198
ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate
CID 43900228
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylphenyl)propyl]acetamide
CID 30271537
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 30256831
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 30266174
N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43901024
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 43899643
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide
CID 30301649

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide (CID 43900741) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide is COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide?
The InChIKey is KJJQKCCGMWRWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O8S/c1-42-28-15-13-22(19-30(28)44-3)17-18-35-33(39)24-9-5-7-11-26(24)36-32(38)21-37(27-12-8-6-10-25(27)34)46(40,41)23-14-16-29(43-2)31(20-23)45-4/h5-16,19-20H,17-18,21H2,1-4H3,(H,35,39)(H,36,38).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide has a molecular weight of 651.71 g/mol, XLogP of 4.67, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide is sourced from PubChem (CID 43900741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).