N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide

C25H33Cl2N3O5S — CID 132740638

IUPACN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O5S/c1-6-7-13-28-25(32)18(3)29(15-19-20(26)9-8-10-21(19)27)24(31)16-30(36(5,33)34)22-14-17(2)11-12-23(22)35-4/h8-12,14,18H,6-7,13,15-16H2,1-5H3,(H,28,32)
InChIKeyHJBZVHNHWWKAIA-UHFFFAOYSA-N
MW558.53 g/mol
LogP4.41
Rot. Bonds12

About N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 132740638) has the molecular formula C25H33Cl2N3O5S and a molecular weight of 558.53 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID132740638
Molecular FormulaC25H33Cl2N3O5S
Molecular Weight558.53 g/mol
Exact Mass557.15
IUPAC NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O5S/c1-6-7-13-28-25(32)18(3)29(15-19-20(26)9-8-10-21(19)27)24(31)16-30(36(5,33)34)22-14-17(2)11-12-23(22)35-4/h8-12,14,18H,6-7,13,15-16H2,1-5H3,(H,28,32)
InChIKeyHJBZVHNHWWKAIA-UHFFFAOYSA-N
XLogP4.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132757483
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125066572
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132678321
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125071175
N-ethyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132944118
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132737176
N-butyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132730924
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046519
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100707455
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132727838
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584840
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542214

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 132740638) is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is HJBZVHNHWWKAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O5S/c1-6-7-13-28-25(32)18(3)29(15-19-20(26)9-8-10-21(19)27)24(31)16-30(36(5,33)34)22-14-17(2)11-12-23(22)35-4/h8-12,14,18H,6-7,13,15-16H2,1-5H3,(H,28,32).
What are the key properties of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 558.53 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132740638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).