(2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C26H37FN4O4S — CID 100514198

IUPAC(2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C26H37FN4O4S/c1-6-23(26(33)28-18-20(2)3)30(17-16-21-12-8-7-9-13-21)25(32)19-31(36(34,35)29(4)5)24-15-11-10-14-22(24)27/h7-15,20,23H,6,16-19H2,1-5H3,(H,28,33)/t23-/m0/s1
InChIKeyMBRYESCAPJXLRJ-QHCPKHFHSA-N
MW520.67 g/mol
LogP3.06
Rot. Bonds13

About (2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100514198) has the molecular formula C26H37FN4O4S and a molecular weight of 520.67 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100514198
Molecular FormulaC26H37FN4O4S
Molecular Weight520.67 g/mol
Exact Mass520.25
IUPAC Name(2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C26H37FN4O4S/c1-6-23(26(33)28-18-20(2)3)30(17-16-21-12-8-7-9-13-21)25(32)19-31(36(34,35)29(4)5)24-15-11-10-14-22(24)27/h7-15,20,23H,6,16-19H2,1-5H3,(H,28,33)/t23-/m0/s1
InChIKeyMBRYESCAPJXLRJ-QHCPKHFHSA-N
XLogP3.06
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide with MolForge

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Related Compounds

2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132680867
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132727317
N-butyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide
CID 132731230
2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132736288
(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125091278
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132735332
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 132678838
(2R)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 100732797
(2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100629778
2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132739307
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132680294
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132727320

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100514198) is (2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C.
What is the InChIKey of (2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is MBRYESCAPJXLRJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H37FN4O4S/c1-6-23(26(33)28-18-20(2)3)30(17-16-21-12-8-7-9-13-21)25(32)19-31(36(34,35)29(4)5)24-15-11-10-14-22(24)27/h7-15,20,23H,6,16-19H2,1-5H3,(H,28,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 520.67 g/mol, XLogP of 3.06, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100514198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).