2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide

C28H30Cl2FN3O4S — CID 132749091

IUPAC2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl2FN3O4S/c1-19(27(36)32-28(2,3)4)33(17-20-10-15-24(29)25(30)16-20)26(35)18-34(22-13-11-21(31)12-14-22)39(37,38)23-8-6-5-7-9-23/h5-16,19H,17-18H2,1-4H3,(H,32,36)
InChIKeyJFIGXELJIKMJMK-UHFFFAOYSA-N
MW594.54 g/mol
LogP5.66
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132749091) has the molecular formula C28H30Cl2FN3O4S and a molecular weight of 594.54 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID132749091
Molecular FormulaC28H30Cl2FN3O4S
Molecular Weight594.54 g/mol
Exact Mass593.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl2FN3O4S/c1-19(27(36)32-28(2,3)4)33(17-20-10-15-24(29)25(30)16-20)26(35)18-34(22-13-11-21(31)12-14-22)39(37,38)23-8-6-5-7-9-23/h5-16,19H,17-18H2,1-4H3,(H,32,36)
InChIKeyJFIGXELJIKMJMK-UHFFFAOYSA-N
XLogP5.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132732556
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132739446
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132736963
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132752417
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751770
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132751771
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132753345
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125054278
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125059206
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746399
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132736034
(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125069451

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 132749091) is 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is JFIGXELJIKMJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O4S/c1-19(27(36)32-28(2,3)4)33(17-20-10-15-24(29)25(30)16-20)26(35)18-34(22-13-11-21(31)12-14-22)39(37,38)23-8-6-5-7-9-23/h5-16,19H,17-18H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 594.54 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132749091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).