2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide

C24H31ClFN3O4S — CID 132681843

IUPAC2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H31ClFN3O4S/c1-4-22(24(31)27-5-2)28(17-18-11-13-20(26)14-12-18)23(30)10-7-15-29(34(3,32)33)21-9-6-8-19(25)16-21/h6,8-9,11-14,16,22H,4-5,7,10,15,17H2,1-3H3,(H,27,31)
InChIKeyJVOOURJOYOLLON-UHFFFAOYSA-N
MW512.05 g/mol
LogP3.97
Rot. Bonds12

About 2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide

2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132681843) has the molecular formula C24H31ClFN3O4S and a molecular weight of 512.05 g/mol. Its IUPAC name is 2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132681843
Molecular FormulaC24H31ClFN3O4S
Molecular Weight512.05 g/mol
Exact Mass511.17
IUPAC Name2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H31ClFN3O4S/c1-4-22(24(31)27-5-2)28(17-18-11-13-20(26)14-12-18)23(30)10-7-15-29(34(3,32)33)21-9-6-8-19(25)16-21/h6,8-9,11-14,16,22H,4-5,7,10,15,17H2,1-3H3,(H,27,31)
InChIKeyJVOOURJOYOLLON-UHFFFAOYSA-N
XLogP3.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 132740233
(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595376
N-butan-2-yl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 132740133
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579314
N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132735205
(2S)-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100582337
N-ethyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132682865
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686786
N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132678031
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132681162
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132631040
N-tert-butyl-2-[(4-fluorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731032

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide (CID 132681843) is 2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is JVOOURJOYOLLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O4S/c1-4-22(24(31)27-5-2)28(17-18-11-13-20(26)14-12-18)23(30)10-7-15-29(34(3,32)33)21-9-6-8-19(25)16-21/h6,8-9,11-14,16,22H,4-5,7,10,15,17H2,1-3H3,(H,27,31).
What are the key properties of 2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 512.05 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132681843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).