2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide

C26H36FN3O4S — CID 132680763

IUPAC2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-6-23(26(32)28-7-2)29(18-21-12-14-22(27)15-13-21)25(31)9-8-16-30(35(5,33)34)24-17-19(3)10-11-20(24)4/h10-15,17,23H,6-9,16,18H2,1-5H3,(H,28,32)
InChIKeyLWMJEPCOQCBREW-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.93
Rot. Bonds12

About 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide

2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132680763) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132680763
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Name2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-6-23(26(32)28-7-2)29(18-21-12-14-22(27)15-13-21)25(31)9-8-16-30(35(5,33)34)24-17-19(3)10-11-20(24)4/h10-15,17,23H,6-9,16,18H2,1-5H3,(H,28,32)
InChIKeyLWMJEPCOQCBREW-UHFFFAOYSA-N
XLogP3.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682353
N-cyclohexyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132628521
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100688401
(2R)-N-cyclohexyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547032
N-[(4-bromophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132640482
2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132688551
(2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100582573
2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680779
(2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582924
N-butyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132733517
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711013
(2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100560386

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide (CID 132680763) is 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is LWMJEPCOQCBREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-6-23(26(32)28-7-2)29(18-21-12-14-22(27)15-13-21)25(31)9-8-16-30(35(5,33)34)24-17-19(3)10-11-20(24)4/h10-15,17,23H,6-9,16,18H2,1-5H3,(H,28,32).
What are the key properties of 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 505.66 g/mol, XLogP of 3.93, 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-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132680763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).