2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C35H38ClN3O6S — CID 132644781

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H38ClN3O6S/c1-4-37-35(41)32(23-26-12-7-6-8-13-26)38(24-27-14-11-15-29(22-27)44-3)34(40)25-39(31-16-9-10-17-33(31)45-5-2)46(42,43)30-20-18-28(36)19-21-30/h6-22,32H,4-5,23-25H2,1-3H3,(H,37,41)
InChIKeyNTPTXJNWVXOQGD-UHFFFAOYSA-N
MW664.22 g/mol
LogP5.72
Rot. Bonds15

About 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132644781) has the molecular formula C35H38ClN3O6S and a molecular weight of 664.22 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132644781
Molecular FormulaC35H38ClN3O6S
Molecular Weight664.22 g/mol
Exact Mass663.22
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H38ClN3O6S/c1-4-37-35(41)32(23-26-12-7-6-8-13-26)38(24-27-14-11-15-29(22-27)44-3)34(40)25-39(31-16-9-10-17-33(31)45-5-2)46(42,43)30-20-18-28(36)19-21-30/h6-22,32H,4-5,23-25H2,1-3H3,(H,37,41)
InChIKeyNTPTXJNWVXOQGD-UHFFFAOYSA-N
XLogP5.72
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.22
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645280
N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153554
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225311
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132638261
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132755297
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 125066456
(2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100710612
2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225472
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100704801
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635522
N-ethyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132638744
N-ethyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132640349

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132644781) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is NTPTXJNWVXOQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O6S/c1-4-37-35(41)32(23-26-12-7-6-8-13-26)38(24-27-14-11-15-29(22-27)44-3)34(40)25-39(31-16-9-10-17-33(31)45-5-2)46(42,43)30-20-18-28(36)19-21-30/h6-22,32H,4-5,23-25H2,1-3H3,(H,37,41).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 664.22 g/mol, XLogP of 5.72, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132644781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).