2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide

C25H24Cl2FN3O4S — CID 132688342

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24Cl2FN3O4S/c1-17(25(33)29-2)30(15-18-8-10-21(28)11-9-18)24(32)16-31(22-13-19(26)12-20(27)14-22)36(34,35)23-6-4-3-5-7-23/h3-14,17H,15-16H2,1-2H3,(H,29,33)
InChIKeyCRVCJPJLOOMGIU-UHFFFAOYSA-N
MW552.46 g/mol
LogP4.49
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132688342) has the molecular formula C25H24Cl2FN3O4S and a molecular weight of 552.46 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132688342
Molecular FormulaC25H24Cl2FN3O4S
Molecular Weight552.46 g/mol
Exact Mass551.08
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24Cl2FN3O4S/c1-17(25(33)29-2)30(15-18-8-10-21(28)11-9-18)24(32)16-31(22-13-19(26)12-20(27)14-22)36(34,35)23-6-4-3-5-7-23/h3-14,17H,15-16H2,1-2H3,(H,29,33)
InChIKeyCRVCJPJLOOMGIU-UHFFFAOYSA-N
XLogP4.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646870
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132690347
(2S)-2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563062
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132627295
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132679613
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132679608
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132694701
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132688340
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132688344
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132687482
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100709967
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132687969

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 132688342) is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is CRVCJPJLOOMGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O4S/c1-17(25(33)29-2)30(15-18-8-10-21(28)11-9-18)24(32)16-31(22-13-19(26)12-20(27)14-22)36(34,35)23-6-4-3-5-7-23/h3-14,17H,15-16H2,1-2H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 552.46 g/mol, XLogP of 4.49, 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)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132688342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).