2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide

C28H32ClN3O5S — CID 132689527

IUPAC2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32ClN3O5S/c1-5-30-28(34)21(3)31(18-22-9-7-6-8-10-22)27(33)19-32(25-17-23(29)13-16-26(25)37-4)38(35,36)24-14-11-20(2)12-15-24/h6-17,21H,5,18-19H2,1-4H3,(H,30,34)
InChIKeyJYIREZMHNNOVQM-UHFFFAOYSA-N
MW558.10 g/mol
LogP4.41
Rot. Bonds11

About 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide

2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide (PubChem CID 132689527) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
PubChem CID132689527
Molecular FormulaC28H32ClN3O5S
Molecular Weight558.10 g/mol
Exact Mass557.18
IUPAC Name2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32ClN3O5S/c1-5-30-28(34)21(3)31(18-22-9-7-6-8-10-22)27(33)19-32(25-17-23(29)13-16-26(25)37-4)38(35,36)24-14-11-20(2)12-15-24/h6-17,21H,5,18-19H2,1-4H3,(H,30,34)
InChIKeyJYIREZMHNNOVQM-UHFFFAOYSA-N
XLogP4.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.10
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563119
2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132641745
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132628296
(2R)-N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 100552941
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132693605
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132687021
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132693599
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132689419
(2S)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100580932
2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132643210
N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132754062
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132687052

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide (CID 132689527) is 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The InChIKey is JYIREZMHNNOVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-5-30-28(34)21(3)31(18-22-9-7-6-8-10-22)27(33)19-32(25-17-23(29)13-16-26(25)37-4)38(35,36)24-14-11-20(2)12-15-24/h6-17,21H,5,18-19H2,1-4H3,(H,30,34).
What are the key properties of 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide has a molecular weight of 558.10 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132689527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).