2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C25H33Cl2N3O4S — CID 132736584

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C25H33Cl2N3O4S/c1-6-18-8-11-20(12-9-18)30(35(5,33)34)16-24(31)29(23(7-2)25(32)28-17(3)4)15-19-10-13-21(26)22(27)14-19/h8-14,17,23H,6-7,15-16H2,1-5H3,(H,28,32)
InChIKeyOKWSOWYYJVBCDV-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.65
Rot. Bonds11

About 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132736584) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID132736584
Molecular FormulaC25H33Cl2N3O4S
Molecular Weight542.53 g/mol
Exact Mass541.16
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C25H33Cl2N3O4S/c1-6-18-8-11-20(12-9-18)30(35(5,33)34)16-24(31)29(23(7-2)25(32)28-17(3)4)15-19-10-13-21(26)22(27)14-19/h8-14,17,23H,6-7,15-16H2,1-5H3,(H,28,32)
InChIKeyOKWSOWYYJVBCDV-UHFFFAOYSA-N
XLogP4.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045630
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125050252
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132748776
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 125053800
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132757715
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125071180
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592063
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536316
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132741216
2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132726448
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592993
2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150839

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 132736584) is 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is OKWSOWYYJVBCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-6-18-8-11-20(12-9-18)30(35(5,33)34)16-24(31)29(23(7-2)25(32)28-17(3)4)15-19-10-13-21(26)22(27)14-19/h8-14,17,23H,6-7,15-16H2,1-5H3,(H,28,32).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 542.53 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132736584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).