2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide

C29H33Cl2N3O5S — CID 132695962

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-5-32-29(36)21(4)33(18-25-26(30)8-7-9-27(25)31)28(35)19-34(22-12-10-20(3)11-13-22)40(37,38)24-16-14-23(15-17-24)39-6-2/h7-17,21H,5-6,18-19H2,1-4H3,(H,32,36)
InChIKeyNGBFLMXKMAHNCT-UHFFFAOYSA-N
MW606.57 g/mol
LogP5.45
Rot. Bonds12

About 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide (PubChem CID 132695962) has the molecular formula C29H33Cl2N3O5S and a molecular weight of 606.57 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
PubChem CID132695962
Molecular FormulaC29H33Cl2N3O5S
Molecular Weight606.57 g/mol
Exact Mass605.15
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-5-32-29(36)21(4)33(18-25-26(30)8-7-9-27(25)31)28(35)19-34(22-12-10-20(3)11-13-22)40(37,38)24-16-14-23(15-17-24)39-6-2/h7-17,21H,5-6,18-19H2,1-4H3,(H,32,36)
InChIKeyNGBFLMXKMAHNCT-UHFFFAOYSA-N
XLogP5.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 132755902
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
CID 132694550
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047935
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125053452
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 132644510
2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132695960
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753913
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 132757335
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125069702
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511524
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132757322
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 125083757

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide (CID 132695962) is 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide?
The InChIKey is NGBFLMXKMAHNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S/c1-5-32-29(36)21(4)33(18-25-26(30)8-7-9-27(25)31)28(35)19-34(22-12-10-20(3)11-13-22)40(37,38)24-16-14-23(15-17-24)39-6-2/h7-17,21H,5-6,18-19H2,1-4H3,(H,32,36).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide?
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide has a molecular weight of 606.57 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132695962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).