2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide

C27H29ClFN3O4S — CID 132687283

IUPAC2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29ClFN3O4S/c1-3-17-30-27(34)20(2)31(18-21-13-15-22(29)16-14-21)26(33)19-32(25-12-8-7-11-24(25)28)37(35,36)23-9-5-4-6-10-23/h4-16,20H,3,17-19H2,1-2H3,(H,30,34)
InChIKeyJQGCLFXSGWLKFF-UHFFFAOYSA-N
MW546.06 g/mol
LogP4.62
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132687283) has the molecular formula C27H29ClFN3O4S and a molecular weight of 546.06 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132687283
Molecular FormulaC27H29ClFN3O4S
Molecular Weight546.06 g/mol
Exact Mass545.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29ClFN3O4S/c1-3-17-30-27(34)20(2)31(18-21-13-15-22(29)16-14-21)26(33)19-32(25-12-8-7-11-24(25)28)37(35,36)23-9-5-4-6-10-23/h4-16,20H,3,17-19H2,1-2H3,(H,30,34)
InChIKeyJQGCLFXSGWLKFF-UHFFFAOYSA-N
XLogP4.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132684281
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132689986
2-[benzyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132686677
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132692848
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132681757
(2S)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100578688
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132686484
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537223
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 132743074
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132689488
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132684905
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125091553

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide (CID 132687283) is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is JQGCLFXSGWLKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O4S/c1-3-17-30-27(34)20(2)31(18-21-13-15-22(29)16-14-21)26(33)19-32(25-12-8-7-11-24(25)28)37(35,36)23-9-5-4-6-10-23/h4-16,20H,3,17-19H2,1-2H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 546.06 g/mol, XLogP of 4.62, 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)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132687283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).