2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C33H32Cl2FN3O4S — CID 133150774

IUPAC2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H32Cl2FN3O4S/c1-23(2)37-33(41)31(20-24-11-5-3-6-12-24)38(21-25-17-18-27(34)28(35)19-25)32(40)22-39(30-16-10-9-15-29(30)36)44(42,43)26-13-7-4-8-14-26/h3-19,23,31H,20-22H2,1-2H3,(H,37,41)
InChIKeyIIQCJJGCTKXWNU-UHFFFAOYSA-N
MW656.61 g/mol
LogP6.49
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133150774) has the molecular formula C33H32Cl2FN3O4S and a molecular weight of 656.61 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133150774
Molecular FormulaC33H32Cl2FN3O4S
Molecular Weight656.61 g/mol
Exact Mass655.15
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H32Cl2FN3O4S/c1-23(2)37-33(41)31(20-24-11-5-3-6-12-24)38(21-25-17-18-27(34)28(35)19-25)32(40)22-39(30-16-10-9-15-29(30)36)44(42,43)26-13-7-4-8-14-26/h3-19,23,31H,20-22H2,1-2H3,(H,37,41)
InChIKeyIIQCJJGCTKXWNU-UHFFFAOYSA-N
XLogP6.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.61
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502012
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100690167
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069193
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125075577
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262384
2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132751984
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100535120
2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256651
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092412
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133259759
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064021
(2R)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065704

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133150774) is 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is IIQCJJGCTKXWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2FN3O4S/c1-23(2)37-33(41)31(20-24-11-5-3-6-12-24)38(21-25-17-18-27(34)28(35)19-25)32(40)22-39(30-16-10-9-15-29(30)36)44(42,43)26-13-7-4-8-14-26/h3-19,23,31H,20-22H2,1-2H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 656.61 g/mol, XLogP of 6.49, 12 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-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133150774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).