2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

C28H30Cl2FN3O4S — CID 132694710

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30Cl2FN3O4S/c1-3-16-32-28(36)26(4-2)33(18-20-10-11-21(29)17-25(20)30)27(35)19-34(23-8-6-5-7-9-23)39(37,38)24-14-12-22(31)13-15-24/h5-15,17,26H,3-4,16,18-19H2,1-2H3,(H,32,36)
InChIKeyOKGMDQUZUYAPCS-UHFFFAOYSA-N
MW594.54 g/mol
LogP5.66
Rot. Bonds12

About 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 132694710) has the molecular formula C28H30Cl2FN3O4S and a molecular weight of 594.54 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID132694710
Molecular FormulaC28H30Cl2FN3O4S
Molecular Weight594.54 g/mol
Exact Mass593.13
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H30Cl2FN3O4S/c1-3-16-32-28(36)26(4-2)33(18-20-10-11-21(29)17-25(20)30)27(35)19-34(23-8-6-5-7-9-23)39(37,38)24-14-12-22(31)13-15-24/h5-15,17,26H,3-4,16,18-19H2,1-2H3,(H,32,36)
InChIKeyOKGMDQUZUYAPCS-UHFFFAOYSA-N
XLogP5.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100587325
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586502
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586725
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132644156
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100584550
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132689816
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132695697
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132694225
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100587116
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585133
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100584516
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100587436

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 132694710) is 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is OKGMDQUZUYAPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O4S/c1-3-16-32-28(36)26(4-2)33(18-20-10-11-21(29)17-25(20)30)27(35)19-34(23-8-6-5-7-9-23)39(37,38)24-14-12-22(31)13-15-24/h5-15,17,26H,3-4,16,18-19H2,1-2H3,(H,32,36).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 594.54 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132694710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).