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

C25H24Cl2FN3O4S — CID 132688340

IUPAC2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24Cl2FN3O4S/c1-17(25(33)29-2)30(15-18-8-11-20(28)12-9-18)24(32)16-31(23-14-19(26)10-13-22(23)27)36(34,35)21-6-4-3-5-7-21/h3-14,17H,15-16H2,1-2H3,(H,29,33)
InChIKeyOWXUVCWTRYQOOV-UHFFFAOYSA-N
MW552.46 g/mol
LogP4.49
Rot. Bonds9

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

2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132688340) has the molecular formula C25H24Cl2FN3O4S and a molecular weight of 552.46 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132688340
Molecular FormulaC25H24Cl2FN3O4S
Molecular Weight552.46 g/mol
Exact Mass551.08
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24Cl2FN3O4S/c1-17(25(33)29-2)30(15-18-8-11-20(28)12-9-18)24(32)16-31(23-14-19(26)10-13-22(23)27)36(34,35)21-6-4-3-5-7-21/h3-14,17H,15-16H2,1-2H3,(H,29,33)
InChIKeyOWXUVCWTRYQOOV-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)-2,5-dichloroanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100566439
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100617975
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100631137
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132688342
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132637928
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132692228
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125100497
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561971
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132688344
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 132637449
(2S)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100631267
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100685293

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 132688340) is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is OWXUVCWTRYQOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O4S/c1-17(25(33)29-2)30(15-18-8-11-20(28)12-9-18)24(32)16-31(23-14-19(26)10-13-22(23)27)36(34,35)21-6-4-3-5-7-21/h3-14,17H,15-16H2,1-2H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,5-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)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132688340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).