2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

C28H33N3O5S — CID 132683607

IUPAC2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H33N3O5S/c1-21-10-12-24(13-11-21)31(37(34,35)26-16-14-25(36-4)15-17-26)20-27(32)30(22(2)28(33)29-3)19-18-23-8-6-5-7-9-23/h5-17,22H,18-20H2,1-4H3,(H,29,33)
InChIKeyMPEJIZXBSAUSME-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.40
Rot. Bonds11

About 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (PubChem CID 132683607) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
PubChem CID132683607
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H33N3O5S/c1-21-10-12-24(13-11-21)31(37(34,35)26-16-14-25(36-4)15-17-26)20-27(32)30(22(2)28(33)29-3)19-18-23-8-6-5-7-9-23/h5-17,22H,18-20H2,1-4H3,(H,29,33)
InChIKeyMPEJIZXBSAUSME-UHFFFAOYSA-N
XLogP3.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681407
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723424
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132685721
N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742315
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060910
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688127
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532956
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100629414
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132681420
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683610
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683518
2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132695358

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (CID 132683607) is 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is CNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The InChIKey is MPEJIZXBSAUSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-21-10-12-24(13-11-21)31(37(34,35)26-16-14-25(36-4)15-17-26)20-27(32)30(22(2)28(33)29-3)19-18-23-8-6-5-7-9-23/h5-17,22H,18-20H2,1-4H3,(H,29,33).
What are the key properties of 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide has a molecular weight of 523.66 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is sourced from PubChem (CID 132683607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).