2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide

C25H34ClN3O4S — CID 132681163

IUPAC2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-5-22(25(31)27-3)28(17-15-20-10-7-6-8-11-20)24(30)12-9-16-29(34(4,32)33)23-18-21(26)14-13-19(23)2/h6-8,10-11,13-14,18,22H,5,9,12,15-17H2,1-4H3,(H,27,31)
InChIKeyYCDQTIVSGAOFNG-UHFFFAOYSA-N
MW508.08 g/mol
LogP3.79
Rot. Bonds12

About 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide

2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide (PubChem CID 132681163) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide
PubChem CID132681163
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC Name2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-5-22(25(31)27-3)28(17-15-20-10-7-6-8-11-20)24(30)12-9-16-29(34(4,32)33)23-18-21(26)14-13-19(23)2/h6-8,10-11,13-14,18,22H,5,9,12,15-17H2,1-4H3,(H,27,31)
InChIKeyYCDQTIVSGAOFNG-UHFFFAOYSA-N
XLogP3.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide
CID 132684407
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100661750
N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132743724
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565471
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 100679923
2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132676829
(2S)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511620
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 132683294
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125067522
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636709
N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132630306
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624261

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide?
The IUPAC name of 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide (CID 132681163) is 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide?
The canonical SMILES for 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide is CCC(C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide?
The InChIKey is YCDQTIVSGAOFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-5-22(25(31)27-3)28(17-15-20-10-7-6-8-11-20)24(30)12-9-16-29(34(4,32)33)23-18-21(26)14-13-19(23)2/h6-8,10-11,13-14,18,22H,5,9,12,15-17H2,1-4H3,(H,27,31).
What are the key properties of 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide?
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide has a molecular weight of 508.08 g/mol, XLogP of 3.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-methylbutanamide is sourced from PubChem (CID 132681163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).