N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C31H39N3O5S — CID 132742194

IUPACN-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C31H39N3O5S/c1-4-6-22-32-31(36)25(3)33(23-21-26-13-9-7-10-14-26)30(35)24-34(27-15-11-8-12-16-27)40(37,38)29-19-17-28(18-20-29)39-5-2/h7-20,25H,4-6,21-24H2,1-3H3,(H,32,36)
InChIKeyUGUVKTSZIBSTFJ-UHFFFAOYSA-N
MW565.74 g/mol
LogP4.66
Rot. Bonds15

About N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132742194) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132742194
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC NameN-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C31H39N3O5S/c1-4-6-22-32-31(36)25(3)33(23-21-26-13-9-7-10-14-26)30(35)24-34(27-15-11-8-12-16-27)40(37,38)29-19-17-28(18-20-29)39-5-2/h7-20,25H,4-6,21-24H2,1-3H3,(H,32,36)
InChIKeyUGUVKTSZIBSTFJ-UHFFFAOYSA-N
XLogP4.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.66
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

(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532996
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750351
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132746485
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688109
(2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100531418
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532934
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132754913
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132738881
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132752758
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132745435
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125073366
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132685721

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132742194) is N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is CCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is UGUVKTSZIBSTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-4-6-22-32-31(36)25(3)33(23-21-26-13-9-7-10-14-26)30(35)24-34(27-15-11-8-12-16-27)40(37,38)29-19-17-28(18-20-29)39-5-2/h7-20,25H,4-6,21-24H2,1-3H3,(H,32,36).
What are the key properties of N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 565.74 g/mol, XLogP of 4.66, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132742194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).