N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

C27H37Cl2N3O4S — CID 132743724

IUPACN-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-4-6-17-30-27(34)24(5-2)31(19-16-21-11-8-7-9-12-21)26(33)13-10-18-32(37(3,35)36)25-20-22(28)14-15-23(25)29/h7-9,11-12,14-15,20,24H,4-6,10,13,16-19H2,1-3H3,(H,30,34)
InChIKeyBHUOVYDHHXJDJS-UHFFFAOYSA-N
MW570.58 g/mol
LogP5.31
Rot. Bonds15

About N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (PubChem CID 132743724) has the molecular formula C27H37Cl2N3O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
PubChem CID132743724
Molecular FormulaC27H37Cl2N3O4S
Molecular Weight570.58 g/mol
Exact Mass569.19
IUPAC NameN-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-4-6-17-30-27(34)24(5-2)31(19-16-21-11-8-7-9-12-21)26(33)13-10-18-32(37(3,35)36)25-20-22(28)14-15-23(25)29/h7-9,11-12,14-15,20,24H,4-6,10,13,16-19H2,1-3H3,(H,30,34)
InChIKeyBHUOVYDHHXJDJS-UHFFFAOYSA-N
XLogP5.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.31
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

2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide
CID 132684407
N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132748556
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide
CID 132681163
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 100626225
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636709
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 132683294
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682082
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100589666
N-butyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132733528
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635981
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635971
2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132695040

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (CID 132743724) is N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The InChIKey is BHUOVYDHHXJDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O4S/c1-4-6-17-30-27(34)24(5-2)31(19-16-21-11-8-7-9-12-21)26(33)13-10-18-32(37(3,35)36)25-20-22(28)14-15-23(25)29/h7-9,11-12,14-15,20,24H,4-6,10,13,16-19H2,1-3H3,(H,30,34).
What are the key properties of N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide has a molecular weight of 570.58 g/mol, XLogP of 5.31, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132743724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).