2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C28H31F2N3O4S — CID 132736954

IUPAC2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H31F2N3O4S/c1-20(2)17-31-28(35)21(3)32(18-22-9-11-23(29)12-10-22)27(34)19-33(25-7-5-4-6-8-25)38(36,37)26-15-13-24(30)14-16-26/h4-16,20-21H,17-19H2,1-3H3,(H,31,35)
InChIKeyBVTQVSRPSOXKSB-UHFFFAOYSA-N
MW543.64 g/mol
LogP4.35
Rot. Bonds11

About 2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132736954) has the molecular formula C28H31F2N3O4S and a molecular weight of 543.64 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132736954
Molecular FormulaC28H31F2N3O4S
Molecular Weight543.64 g/mol
Exact Mass543.20
IUPAC Name2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H31F2N3O4S/c1-20(2)17-31-28(35)21(3)32(18-22-9-11-23(29)12-10-22)27(34)19-33(25-7-5-4-6-8-25)38(36,37)26-15-13-24(30)14-16-26/h4-16,20-21H,17-19H2,1-3H3,(H,31,35)
InChIKeyBVTQVSRPSOXKSB-UHFFFAOYSA-N
XLogP4.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125077240
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067347
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132682330
2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132720560
2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132735956
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716501
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132747132
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132684944
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739748
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132736963
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125074818
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132744362

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 132736954) is 2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is BVTQVSRPSOXKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O4S/c1-20(2)17-31-28(35)21(3)32(18-22-9-11-23(29)12-10-22)27(34)19-33(25-7-5-4-6-8-25)38(36,37)26-15-13-24(30)14-16-26/h4-16,20-21H,17-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 543.64 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132736954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).