2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide

C27H28Cl2FN3O4S — CID 132692848

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28Cl2FN3O4S/c1-3-15-31-27(35)19(2)32(17-20-9-11-21(30)12-10-20)26(34)18-33(22-13-14-24(28)25(29)16-22)38(36,37)23-7-5-4-6-8-23/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,31,35)
InChIKeyQEFPIMLXQOXGJC-UHFFFAOYSA-N
MW580.51 g/mol
LogP5.27
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132692848) has the molecular formula C27H28Cl2FN3O4S and a molecular weight of 580.51 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132692848
Molecular FormulaC27H28Cl2FN3O4S
Molecular Weight580.51 g/mol
Exact Mass579.12
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28Cl2FN3O4S/c1-3-15-31-27(35)19(2)32(17-20-9-11-21(30)12-10-20)26(34)18-33(22-13-14-24(28)25(29)16-22)38(36,37)23-7-5-4-6-8-23/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,31,35)
InChIKeyQEFPIMLXQOXGJC-UHFFFAOYSA-N
XLogP5.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504563
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132681757
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132690124
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504033
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505113
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132751961
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591071
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132687283
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504021
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530954
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 132692519
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537786

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide (CID 132692848) is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is QEFPIMLXQOXGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O4S/c1-3-15-31-27(35)19(2)32(17-20-9-11-21(30)12-10-20)26(34)18-33(22-13-14-24(28)25(29)16-22)38(36,37)23-7-5-4-6-8-23/h4-14,16,19H,3,15,17-18H2,1-2H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 580.51 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132692848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).