(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C24H31Cl2N3O5S — CID 100715394

IUPAC(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O5S/c1-16(2)13-27-24(31)17(3)28(14-18-7-6-8-19(25)11-18)23(30)15-29(35(5,32)33)21-12-20(26)9-10-22(21)34-4/h6-12,16-17H,13-15H2,1-5H3,(H,27,31)/t17-/m0/s1
InChIKeyAVSDBGQYEDVIPV-KRWDZBQOSA-N
MW544.50 g/mol
LogP3.96
Rot. Bonds11

About (2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100715394) has the molecular formula C24H31Cl2N3O5S and a molecular weight of 544.50 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100715394
Molecular FormulaC24H31Cl2N3O5S
Molecular Weight544.50 g/mol
Exact Mass543.14
IUPAC Name(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O5S/c1-16(2)13-27-24(31)17(3)28(14-18-7-6-8-19(25)11-18)23(30)15-29(35(5,32)33)21-12-20(26)9-10-22(21)34-4/h6-12,16-17H,13-15H2,1-5H3,(H,27,31)/t17-/m0/s1
InChIKeyAVSDBGQYEDVIPV-KRWDZBQOSA-N
XLogP3.96
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125087918
2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211705
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125077185
2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132732195
2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132630949
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100714409
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082823
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132727681
(2S)-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100715220
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125088510
N-[(3-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125088822
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132732217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100715394) is (2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is AVSDBGQYEDVIPV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31Cl2N3O5S/c1-16(2)13-27-24(31)17(3)28(14-18-7-6-8-19(25)11-18)23(30)15-29(35(5,32)33)21-12-20(26)9-10-22(21)34-4/h6-12,16-17H,13-15H2,1-5H3,(H,27,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 544.50 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100715394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).