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

C33H33Cl2N3O5S — CID 100704801

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H33Cl2N3O5S/c1-3-43-31-15-8-7-14-29(31)38(44(41,42)28-18-16-26(34)17-19-28)23-32(39)37(22-25-12-9-13-27(35)20-25)30(33(40)36-2)21-24-10-5-4-6-11-24/h4-20,30H,3,21-23H2,1-2H3,(H,36,40)/t30-/m0/s1
InChIKeyMJWMORURFPVUFQ-PMERELPUSA-N
MW654.62 g/mol
LogP5.97
Rot. Bonds13

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

(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100704801) has the molecular formula C33H33Cl2N3O5S and a molecular weight of 654.62 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100704801
Molecular FormulaC33H33Cl2N3O5S
Molecular Weight654.62 g/mol
Exact Mass653.15
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H33Cl2N3O5S/c1-3-43-31-15-8-7-14-29(31)38(44(41,42)28-18-16-26(34)17-19-28)23-32(39)37(22-25-12-9-13-27(35)20-25)30(33(40)36-2)21-24-10-5-4-6-11-24/h4-20,30H,3,21-23H2,1-2H3,(H,36,40)/t30-/m0/s1
InChIKeyMJWMORURFPVUFQ-PMERELPUSA-N
XLogP5.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125050761
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248024
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125053938
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125051282
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100704572
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050233
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500460
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132638261
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644781
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 125066456
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596343

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100704801) is (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is MJWMORURFPVUFQ-PMERELPUSA-N. The full InChI is InChI=1S/C33H33Cl2N3O5S/c1-3-43-31-15-8-7-14-29(31)38(44(41,42)28-18-16-26(34)17-19-28)23-32(39)37(22-25-12-9-13-27(35)20-25)30(33(40)36-2)21-24-10-5-4-6-11-24/h4-20,30H,3,21-23H2,1-2H3,(H,36,40)/t30-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 654.62 g/mol, XLogP of 5.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100704801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).