2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C31H38FN3O8S — CID 133194368

IUPAC2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C31H38FN3O8S/c1-20(2)33-31(37)21(3)34(18-22-10-8-9-11-25(22)32)30(36)19-35(26-16-23(40-4)12-14-27(26)41-5)44(38,39)24-13-15-28(42-6)29(17-24)43-7/h8-17,20-21H,18-19H2,1-7H3,(H,33,37)
InChIKeySXYJPCUMSJUFBJ-UHFFFAOYSA-N
MW631.72 g/mol
LogP4.00
Rot. Bonds14

About 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133194368) has the molecular formula C31H38FN3O8S and a molecular weight of 631.72 g/mol. Its IUPAC name is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID133194368
Molecular FormulaC31H38FN3O8S
Molecular Weight631.72 g/mol
Exact Mass631.24
IUPAC Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C31H38FN3O8S/c1-20(2)33-31(37)21(3)34(18-22-10-8-9-11-25(22)32)30(36)19-35(26-16-23(40-4)12-14-27(26)41-5)44(38,39)24-13-15-28(42-6)29(17-24)43-7/h8-17,20-21H,18-19H2,1-7H3,(H,33,37)
InChIKeySXYJPCUMSJUFBJ-UHFFFAOYSA-N
XLogP4.00
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.72
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133226006
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100722160
(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100556982
(2R)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065464
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132698095
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125069612
(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100672553
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132697684
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055557
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132698248
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100564905
(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100609119

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 133194368) is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is SXYJPCUMSJUFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O8S/c1-20(2)33-31(37)21(3)34(18-22-10-8-9-11-25(22)32)30(36)19-35(26-16-23(40-4)12-14-27(26)41-5)44(38,39)24-13-15-28(42-6)29(17-24)43-7/h8-17,20-21H,18-19H2,1-7H3,(H,33,37).
What are the key properties of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 631.72 g/mol, XLogP of 4.00, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133194368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).