N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide

C25H32Cl3N3O5S — CID 132748712

IUPACN-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H32Cl3N3O5S/c1-6-16(3)29-25(33)21(7-2)30(14-17-8-9-18(26)12-20(17)28)24(32)15-31(37(5,34)35)22-13-19(27)10-11-23(22)36-4/h8-13,16,21H,6-7,14-15H2,1-5H3,(H,29,33)
InChIKeyKNUNAOSYPAYOOM-UHFFFAOYSA-N
MW592.97 g/mol
LogP5.14
Rot. Bonds12

About N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide

N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide (PubChem CID 132748712) has the molecular formula C25H32Cl3N3O5S and a molecular weight of 592.97 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
PubChem CID132748712
Molecular FormulaC25H32Cl3N3O5S
Molecular Weight592.97 g/mol
Exact Mass591.11
IUPAC NameN-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H32Cl3N3O5S/c1-6-16(3)29-25(33)21(7-2)30(14-17-8-9-18(26)12-20(17)28)24(32)15-31(37(5,34)35)22-13-19(27)10-11-23(22)36-4/h8-13,16,21H,6-7,14-15H2,1-5H3,(H,29,33)
InChIKeyKNUNAOSYPAYOOM-UHFFFAOYSA-N
XLogP5.14
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.97
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132687950
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100720736
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658444
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100721244
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100738303
(2S)-2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101471
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132744514
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125103295
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125097829
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125081950
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125112445
2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132747953

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide (CID 132748712) is N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is KNUNAOSYPAYOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl3N3O5S/c1-6-16(3)29-25(33)21(7-2)30(14-17-8-9-18(26)12-20(17)28)24(32)15-31(37(5,34)35)22-13-19(27)10-11-23(22)36-4/h8-13,16,21H,6-7,14-15H2,1-5H3,(H,29,33).
What are the key properties of N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide?
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 592.97 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132748712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).