2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

C34H36ClN3O5S — CID 132641364

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C34H36ClN3O5S/c1-3-36-34(40)32(23-26-13-7-5-8-14-26)37(24-27-15-11-12-18-31(27)35)33(39)25-38(28-16-9-6-10-17-28)44(41,42)30-21-19-29(20-22-30)43-4-2/h5-22,32H,3-4,23-25H2,1-2H3,(H,36,40)
InChIKeyWAWRLHNETAKYER-UHFFFAOYSA-N
MW634.20 g/mol
LogP5.71
Rot. Bonds14

About 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132641364) has the molecular formula C34H36ClN3O5S and a molecular weight of 634.20 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132641364
Molecular FormulaC34H36ClN3O5S
Molecular Weight634.20 g/mol
Exact Mass633.21
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C34H36ClN3O5S/c1-3-36-34(40)32(23-26-13-7-5-8-14-26)37(24-27-15-11-12-18-31(27)35)33(39)25-38(28-16-9-6-10-17-28)44(41,42)30-21-19-29(20-22-30)43-4-2/h5-22,32H,3-4,23-25H2,1-2H3,(H,36,40)
InChIKeyWAWRLHNETAKYER-UHFFFAOYSA-N
XLogP5.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.20
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053983
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691681
2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635463
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643680
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076985
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171399
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125054047
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100610084
2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646434
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide
CID 132695971
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125111170
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642043

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132641364) is 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is WAWRLHNETAKYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O5S/c1-3-36-34(40)32(23-26-13-7-5-8-14-26)37(24-27-15-11-12-18-31(27)35)33(39)25-38(28-16-9-6-10-17-28)44(41,42)30-21-19-29(20-22-30)43-4-2/h5-22,32H,3-4,23-25H2,1-2H3,(H,36,40).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 634.20 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132641364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).