N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

C28H33N3O5S — CID 132683602

IUPACN-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C28H33N3O5S/c1-5-29-28(33)22(3)30(19-23-13-11-21(2)12-14-23)27(32)20-31(37(4,34)35)24-15-17-26(18-16-24)36-25-9-7-6-8-10-25/h6-18,22H,5,19-20H2,1-4H3,(H,29,33)
InChIKeyPTHWGMMFYMEDKY-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.11
Rot. Bonds11

About N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (PubChem CID 132683602) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
PubChem CID132683602
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C28H33N3O5S/c1-5-29-28(33)22(3)30(19-23-13-11-21(2)12-14-23)27(32)20-31(37(4,34)35)24-15-17-26(18-16-24)36-25-9-7-6-8-10-25/h6-18,22H,5,19-20H2,1-4H3,(H,29,33)
InChIKeyPTHWGMMFYMEDKY-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132696548
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-ethylpropanamide
CID 132691514
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132683466
N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132726590
2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233324
2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132681958
N-ethyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132683596
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
CID 132683564
(2R)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051578
2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132622991
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 100519259
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 125073798

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The IUPAC name of N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (CID 132683602) is N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The canonical SMILES for N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is CCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The InChIKey is PTHWGMMFYMEDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-5-29-28(33)22(3)30(19-23-13-11-21(2)12-14-23)27(32)20-31(37(4,34)35)24-15-17-26(18-16-24)36-25-9-7-6-8-10-25/h6-18,22H,5,19-20H2,1-4H3,(H,29,33).
What are the key properties of N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide has a molecular weight of 523.66 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132683602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).