2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide

C27H29Cl2N3O4S — CID 132689952

IUPAC2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29Cl2N3O4S/c1-3-30-27(34)20(2)31(18-17-21-11-6-4-7-12-21)25(33)19-32(24-16-10-15-23(28)26(24)29)37(35,36)22-13-8-5-9-14-22/h4-16,20H,3,17-19H2,1-2H3,(H,30,34)
InChIKeyNJDVEYWAESAISF-UHFFFAOYSA-N
MW562.52 g/mol
LogP4.78
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide (PubChem CID 132689952) has the molecular formula C27H29Cl2N3O4S and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
PubChem CID132689952
Molecular FormulaC27H29Cl2N3O4S
Molecular Weight562.52 g/mol
Exact Mass561.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29Cl2N3O4S/c1-3-30-27(34)20(2)31(18-17-21-11-6-4-7-12-21)25(33)19-32(24-16-10-15-23(28)26(24)29)37(35,36)22-13-8-5-9-14-22/h4-16,20H,3,17-19H2,1-2H3,(H,30,34)
InChIKeyNJDVEYWAESAISF-UHFFFAOYSA-N
XLogP4.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132748162
N-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132751283
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132693159
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132686484
N-butan-2-yl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132751171
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-benzylamino]-N-ethylbutanamide
CID 132690154
N-ethyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132685458
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644377
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100628341
(2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100520788
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100631542
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132690026

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide (CID 132689952) is 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide is CCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide?
The InChIKey is NJDVEYWAESAISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4S/c1-3-30-27(34)20(2)31(18-17-21-11-6-4-7-12-21)25(33)19-32(24-16-10-15-23(28)26(24)29)37(35,36)22-13-8-5-9-14-22/h4-16,20H,3,17-19H2,1-2H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide has a molecular weight of 562.52 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide is sourced from PubChem (CID 132689952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).