2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

C27H31N3O5S — CID 132681407

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O5S/c1-21(27(32)28-2)29(19-18-22-10-6-4-7-11-22)26(31)20-30(23-14-16-24(35-3)17-15-23)36(33,34)25-12-8-5-9-13-25/h4-17,21H,18-20H2,1-3H3,(H,28,32)
InChIKeyPPDAZBOALPPPGG-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.10
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (PubChem CID 132681407) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
PubChem CID132681407
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O5S/c1-21(27(32)28-2)29(19-18-22-10-6-4-7-11-22)26(31)20-30(23-14-16-24(35-3)17-15-23)36(33,34)25-12-8-5-9-13-25/h4-17,21H,18-20H2,1-3H3,(H,28,32)
InChIKeyPPDAZBOALPPPGG-UHFFFAOYSA-N
XLogP3.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683607
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132685741
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132738881
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681009
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723424
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132691624
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132685721
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 125066453
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 125066742
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681399
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683820
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132681420

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (CID 132681407) is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is CNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The InChIKey is PPDAZBOALPPPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-21(27(32)28-2)29(19-18-22-10-6-4-7-11-22)26(31)20-30(23-14-16-24(35-3)17-15-23)36(33,34)25-12-8-5-9-13-25/h4-17,21H,18-20H2,1-3H3,(H,28,32).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide has a molecular weight of 509.63 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is sourced from PubChem (CID 132681407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).