(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

C27H28Cl2FN3O4S — CID 100513773

IUPAC(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H28Cl2FN3O4S/c1-3-16-31-27(35)19(2)32(17-23-24(28)10-7-11-25(23)29)26(34)18-33(21-8-5-4-6-9-21)38(36,37)22-14-12-20(30)13-15-22/h4-15,19H,3,16-18H2,1-2H3,(H,31,35)/t19-/m1/s1
InChIKeyFUJOSQUZVGDVQB-LJQANCHMSA-N
MW580.51 g/mol
LogP5.27
Rot. Bonds11

About (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 100513773) has the molecular formula C27H28Cl2FN3O4S and a molecular weight of 580.51 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID100513773
Molecular FormulaC27H28Cl2FN3O4S
Molecular Weight580.51 g/mol
Exact Mass579.12
IUPAC Name(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H28Cl2FN3O4S/c1-3-16-31-27(35)19(2)32(17-23-24(28)10-7-11-25(23)29)26(34)18-33(21-8-5-4-6-9-21)38(36,37)22-14-12-20(30)13-15-22/h4-15,19H,3,16-18H2,1-2H3,(H,31,35)/t19-/m1/s1
InChIKeyFUJOSQUZVGDVQB-LJQANCHMSA-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

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Related Compounds

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100512822
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132749033
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132692434
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132687546
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514995
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511524
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100510889
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132681757
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100598452
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100598442
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511166
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511160

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 100513773) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is FUJOSQUZVGDVQB-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O4S/c1-3-16-31-27(35)19(2)32(17-23-24(28)10-7-11-25(23)29)26(34)18-33(21-8-5-4-6-9-21)38(36,37)22-14-12-20(30)13-15-22/h4-15,19H,3,16-18H2,1-2H3,(H,31,35)/t19-/m1/s1.
What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]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 (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100513773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).