(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C28H31ClFN3O4S — CID 100716501

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H31ClFN3O4S/c1-20(2)17-31-28(35)21(3)32(18-22-8-7-9-23(29)16-22)27(34)19-33(25-10-5-4-6-11-25)38(36,37)26-14-12-24(30)13-15-26/h4-16,20-21H,17-19H2,1-3H3,(H,31,35)/t21-/m1/s1
InChIKeySVMMUIIEMIXJJG-OAQYLSRUSA-N
MW560.09 g/mol
LogP4.86
Rot. Bonds11

About (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100716501) has the molecular formula C28H31ClFN3O4S and a molecular weight of 560.09 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100716501
Molecular FormulaC28H31ClFN3O4S
Molecular Weight560.09 g/mol
Exact Mass559.17
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H31ClFN3O4S/c1-20(2)17-31-28(35)21(3)32(18-22-8-7-9-23(29)16-22)27(34)19-33(25-10-5-4-6-11-25)38(36,37)26-14-12-24(30)13-15-26/h4-16,20-21H,17-19H2,1-3H3,(H,31,35)/t21-/m1/s1
InChIKeySVMMUIIEMIXJJG-OAQYLSRUSA-N
XLogP4.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.09
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133204862
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716526
2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132736954
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100713919
2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204949
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100714233
(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716296
(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100717157
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211419
(2R)-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125077240
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076059
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100614123

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100716501) is (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is SVMMUIIEMIXJJG-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31ClFN3O4S/c1-20(2)17-31-28(35)21(3)32(18-22-8-7-9-23(29)16-22)27(34)19-33(25-10-5-4-6-11-25)38(36,37)26-14-12-24(30)13-15-26/h4-16,20-21H,17-19H2,1-3H3,(H,31,35)/t21-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 560.09 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100716501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).