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

C27H28Cl3N3O5S — CID 132696490

IUPAC2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H28Cl3N3O5S/c1-4-31-27(35)18(2)32(16-19-8-9-21(29)15-25(19)30)26(34)17-33(22-7-5-6-20(28)14-22)39(36,37)24-12-10-23(38-3)11-13-24/h5-15,18H,4,16-17H2,1-3H3,(H,31,35)
InChIKeyCAGCEUIIKYXXTJ-UHFFFAOYSA-N
MW612.96 g/mol
LogP5.40
Rot. Bonds11

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

2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132696490) has the molecular formula C27H28Cl3N3O5S and a molecular weight of 612.96 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132696490
Molecular FormulaC27H28Cl3N3O5S
Molecular Weight612.96 g/mol
Exact Mass611.08
IUPAC Name2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H28Cl3N3O5S/c1-4-31-27(35)18(2)32(16-19-8-9-21(29)15-25(19)30)26(34)17-33(22-7-5-6-20(28)14-22)39(36,37)24-12-10-23(38-3)11-13-24/h5-15,18H,4,16-17H2,1-3H3,(H,31,35)
InChIKeyCAGCEUIIKYXXTJ-UHFFFAOYSA-N
XLogP5.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.96
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055108
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132694509
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132694489
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132691958
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132694968
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125047471
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132631222
N-butan-2-yl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132757779
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753906
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132695921
N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132751718
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059800

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide (CID 132696490) is 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is CAGCEUIIKYXXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N3O5S/c1-4-31-27(35)18(2)32(16-19-8-9-21(29)15-25(19)30)26(34)17-33(22-7-5-6-20(28)14-22)39(36,37)24-12-10-23(38-3)11-13-24/h5-15,18H,4,16-17H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 612.96 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132696490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).