N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C26H37N3O5S — CID 132726590

IUPACN-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-6-8-17-27-26(31)21(4)28(18-22-11-9-20(3)10-12-22)25(30)19-29(35(5,32)33)23-13-15-24(16-14-23)34-7-2/h9-16,21H,6-8,17-19H2,1-5H3,(H,27,31)
InChIKeyPJRZQSCPYNPRGN-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.49
Rot. Bonds13

About N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 132726590) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID132726590
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC NameN-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-6-8-17-27-26(31)21(4)28(18-22-11-9-20(3)10-12-22)25(30)19-29(35(5,32)33)23-13-15-24(16-14-23)34-7-2/h9-16,21H,6-8,17-19H2,1-5H3,(H,27,31)
InChIKeyPJRZQSCPYNPRGN-UHFFFAOYSA-N
XLogP3.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide
CID 100575542
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132746488
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559393
4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132680498
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132727818
N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 132683602
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069407
N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132731404
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082872
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526092
N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132723351
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505644

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 132726590) is N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is PJRZQSCPYNPRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-6-8-17-27-26(31)21(4)28(18-22-11-9-20(3)10-12-22)25(30)19-29(35(5,32)33)23-13-15-24(16-14-23)34-7-2/h9-16,21H,6-8,17-19H2,1-5H3,(H,27,31).
What are the key properties of N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 503.67 g/mol, XLogP of 3.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132726590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).