2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide

C26H27Cl2N3O5S — CID 132690347

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27Cl2N3O5S/c1-18(26(33)29-2)30(16-19-9-11-23(36-3)12-10-19)25(32)17-31(22-14-20(27)13-21(28)15-22)37(34,35)24-7-5-4-6-8-24/h4-15,18H,16-17H2,1-3H3,(H,29,33)
InChIKeyMCYRQUKNWXAMRE-UHFFFAOYSA-N
MW564.49 g/mol
LogP4.36
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132690347) has the molecular formula C26H27Cl2N3O5S and a molecular weight of 564.49 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132690347
Molecular FormulaC26H27Cl2N3O5S
Molecular Weight564.49 g/mol
Exact Mass563.10
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27Cl2N3O5S/c1-18(26(33)29-2)30(16-19-9-11-23(36-3)12-10-19)25(32)17-31(22-14-20(27)13-21(28)15-22)37(34,35)24-7-5-4-6-8-24/h4-15,18H,16-17H2,1-3H3,(H,29,33)
InChIKeyMCYRQUKNWXAMRE-UHFFFAOYSA-N
XLogP4.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125106154
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100611163
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646870
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132688342
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132638964
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132623723
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132690371
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132681420
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132684639
(2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563062
(2S)-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100717315
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132686114

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide (CID 132690347) is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is MCYRQUKNWXAMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O5S/c1-18(26(33)29-2)30(16-19-9-11-23(36-3)12-10-19)25(32)17-31(22-14-20(27)13-21(28)15-22)37(34,35)24-7-5-4-6-8-24/h4-15,18H,16-17H2,1-3H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 564.49 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132690347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).