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

C24H31Cl2N3O4S — CID 132684407

IUPAC2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-4-21(24(31)27-2)28(16-14-18-9-6-5-7-10-18)23(30)11-8-15-29(34(3,32)33)22-17-19(25)12-13-20(22)26/h5-7,9-10,12-13,17,21H,4,8,11,14-16H2,1-3H3,(H,27,31)
InChIKeyAGIVJOZRCLXHGF-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.14
Rot. Bonds12

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

2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide (PubChem CID 132684407) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide
PubChem CID132684407
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC Name2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-4-21(24(31)27-2)28(16-14-18-9-6-5-7-10-18)23(30)11-8-15-29(34(3,32)33)22-17-19(25)12-13-20(22)26/h5-7,9-10,12-13,17,21H,4,8,11,14-16H2,1-3H3,(H,27,31)
InChIKeyAGIVJOZRCLXHGF-UHFFFAOYSA-N
XLogP4.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide
CID 132681163
N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132743724
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682082
(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-methylpropanamide
CID 132677734
(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605093
N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132748556
(2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514460
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100704418
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100661750
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 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide?
The IUPAC name of 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide (CID 132684407) is 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide.
What is the SMILES notation for 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide?
The canonical SMILES for 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide is CCC(C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide?
The InChIKey is AGIVJOZRCLXHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-4-21(24(31)27-2)28(16-14-18-9-6-5-7-10-18)23(30)11-8-15-29(34(3,32)33)22-17-19(25)12-13-20(22)26/h5-7,9-10,12-13,17,21H,4,8,11,14-16H2,1-3H3,(H,27,31).
What are the key properties of 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide?
2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide has a molecular weight of 528.50 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide is sourced from PubChem (CID 132684407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).