N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

C27H37Cl2N3O4S — CID 132743745

IUPACN-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-5-7-15-30-27(34)25(6-2)31(19-21-13-14-23(28)24(29)18-21)26(33)12-9-16-32(37(4,35)36)22-11-8-10-20(3)17-22/h8,10-11,13-14,17-18,25H,5-7,9,12,15-16,19H2,1-4H3,(H,30,34)
InChIKeyGTDBTWVBBTVLQN-UHFFFAOYSA-N
MW570.58 g/mol
LogP5.57
Rot. Bonds14

About N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132743745) has the molecular formula C27H37Cl2N3O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132743745
Molecular FormulaC27H37Cl2N3O4S
Molecular Weight570.58 g/mol
Exact Mass569.19
IUPAC NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-5-7-15-30-27(34)25(6-2)31(19-21-13-14-23(28)24(29)18-21)26(33)12-9-16-32(37(4,35)36)22-11-8-10-20(3)17-22/h8,10-11,13-14,17-18,25H,5-7,9,12,15-16,19H2,1-4H3,(H,30,34)
InChIKeyGTDBTWVBBTVLQN-UHFFFAOYSA-N
XLogP5.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595376
2-[(3,4-dichlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132691436
N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132636474
2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132689213
N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132678031
N-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 132740233
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733250
N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132747659
N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132736710
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100694514
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133204443
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 100605041

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132743745) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is GTDBTWVBBTVLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O4S/c1-5-7-15-30-27(34)25(6-2)31(19-21-13-14-23(28)24(29)18-21)26(33)12-9-16-32(37(4,35)36)22-11-8-10-20(3)17-22/h8,10-11,13-14,17-18,25H,5-7,9,12,15-16,19H2,1-4H3,(H,30,34).
What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 570.58 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132743745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).