2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide

C29H34ClFN4O4S — CID 132633532

IUPAC2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C29H34ClFN4O4S/c1-4-18-32-29(37)27(19-22-8-6-5-7-9-22)34(20-23-10-12-24(30)13-11-23)28(36)21-35(40(38,39)33(2)3)26-16-14-25(31)15-17-26/h5-17,27H,4,18-21H2,1-3H3,(H,32,37)
InChIKeyPLJWLAVUBGSZJM-UHFFFAOYSA-N
MW589.13 g/mol
LogP4.26
Rot. Bonds13

About 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132633532) has the molecular formula C29H34ClFN4O4S and a molecular weight of 589.13 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132633532
Molecular FormulaC29H34ClFN4O4S
Molecular Weight589.13 g/mol
Exact Mass588.20
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C29H34ClFN4O4S/c1-4-18-32-29(37)27(19-22-8-6-5-7-9-22)34(20-23-10-12-24(30)13-11-23)28(36)21-35(40(38,39)33(2)3)26-16-14-25(31)15-17-26/h5-17,27H,4,18-21H2,1-3H3,(H,32,37)
InChIKeyPLJWLAVUBGSZJM-UHFFFAOYSA-N
XLogP4.26
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.13
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639550
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
CID 133262801
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100637767
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100637752
(2R)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603952
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
CID 100612449
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100653758
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094146
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100637443
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636528
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577888
(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589728

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132633532) is 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is PLJWLAVUBGSZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN4O4S/c1-4-18-32-29(37)27(19-22-8-6-5-7-9-22)34(20-23-10-12-24(30)13-11-23)28(36)21-35(40(38,39)33(2)3)26-16-14-25(31)15-17-26/h5-17,27H,4,18-21H2,1-3H3,(H,32,37).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 589.13 g/mol, XLogP of 4.26, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132633532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).