2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide

C27H28Cl3N3O4S — CID 132694906

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28Cl3N3O4S/c1-4-31-27(35)19(3)32(16-20-11-13-23(28)25(30)14-20)26(34)17-33(21-12-10-18(2)24(29)15-21)38(36,37)22-8-6-5-7-9-22/h5-15,19H,4,16-17H2,1-3H3,(H,31,35)
InChIKeyNJLPFPGHLACVJC-UHFFFAOYSA-N
MW596.96 g/mol
LogP5.70
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132694906) has the molecular formula C27H28Cl3N3O4S and a molecular weight of 596.96 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132694906
Molecular FormulaC27H28Cl3N3O4S
Molecular Weight596.96 g/mol
Exact Mass595.09
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28Cl3N3O4S/c1-4-31-27(35)19(3)32(16-20-11-13-23(28)25(30)14-20)26(34)17-33(21-12-10-18(2)24(29)15-21)38(36,37)22-8-6-5-7-9-22/h5-15,19H,4,16-17H2,1-3H3,(H,31,35)
InChIKeyNJLPFPGHLACVJC-UHFFFAOYSA-N
XLogP5.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.96
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504563
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125070366
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132697646
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132697990
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132692691
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125077074
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132695535
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591199
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646454
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132690124
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132690132
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504033

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide (CID 132694906) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is NJLPFPGHLACVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N3O4S/c1-4-31-27(35)19(3)32(16-20-11-13-23(28)25(30)14-20)26(34)17-33(21-12-10-18(2)24(29)15-21)38(36,37)22-8-6-5-7-9-22/h5-15,19H,4,16-17H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 596.96 g/mol, XLogP of 5.70, 10 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-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132694906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).