N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C32H40FN3O8S — CID 133226006

IUPACN-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H40FN3O8S/c1-8-21(2)34-32(38)22(3)35(19-23-11-9-10-12-26(23)33)31(37)20-36(27-17-24(41-4)13-15-28(27)42-5)45(39,40)25-14-16-29(43-6)30(18-25)44-7/h9-18,21-22H,8,19-20H2,1-7H3,(H,34,38)
InChIKeyIMFOBMLHIBHPER-UHFFFAOYSA-N
MW645.75 g/mol
LogP4.39
Rot. Bonds15

About N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 133226006) has the molecular formula C32H40FN3O8S and a molecular weight of 645.75 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID133226006
Molecular FormulaC32H40FN3O8S
Molecular Weight645.75 g/mol
Exact Mass645.25
IUPAC NameN-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H40FN3O8S/c1-8-21(2)34-32(38)22(3)35(19-23-11-9-10-12-26(23)33)31(37)20-36(27-17-24(41-4)13-15-28(27)42-5)45(39,40)25-14-16-29(43-6)30(18-25)44-7/h9-18,21-22H,8,19-20H2,1-7H3,(H,34,38)
InChIKeyIMFOBMLHIBHPER-UHFFFAOYSA-N
XLogP4.39
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.75
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194368
(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)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100553567
N-butan-2-yl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132749244
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100553557
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125067499
(2S)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
CID 125112085
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100551514
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133225968
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
CID 125101717
(2R)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065464

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 133226006) is N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is IMFOBMLHIBHPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O8S/c1-8-21(2)34-32(38)22(3)35(19-23-11-9-10-12-26(23)33)31(37)20-36(27-17-24(41-4)13-15-28(27)42-5)45(39,40)25-14-16-29(43-6)30(18-25)44-7/h9-18,21-22H,8,19-20H2,1-7H3,(H,34,38).
What are the key properties of N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 645.75 g/mol, XLogP of 4.39, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 133226006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).