N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide

C30H37N3O5S — CID 132687981

IUPACN-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C30H37N3O5S/c1-4-28(30(35)31-5-2)32(21-20-24-12-8-6-9-13-24)29(34)22-33(39(3,36)37)26-16-18-27(19-17-26)38-23-25-14-10-7-11-15-25/h6-19,28H,4-5,20-23H2,1-3H3,(H,31,35)
InChIKeyULRTUHPKJULOQG-UHFFFAOYSA-N
MW551.71 g/mol
LogP4.02
Rot. Bonds14

About N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132687981) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132687981
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC NameN-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C30H37N3O5S/c1-4-28(30(35)31-5-2)32(21-20-24-12-8-6-9-13-24)29(34)22-33(39(3,36)37)26-16-18-27(19-17-26)38-23-25-14-10-7-11-15-25/h6-19,28H,4-5,20-23H2,1-3H3,(H,31,35)
InChIKeyULRTUHPKJULOQG-UHFFFAOYSA-N
XLogP4.02
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100512786
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132944695
(2S)-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511370
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132683466
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132691166
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132697549
N-ethyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132675959
2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylbutanamide
CID 132690452
(2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100560887
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132621568
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630697
(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 125067168

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132687981) is N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is ULRTUHPKJULOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-4-28(30(35)31-5-2)32(21-20-24-12-8-6-9-13-24)29(34)22-33(39(3,36)37)26-16-18-27(19-17-26)38-23-25-14-10-7-11-15-25/h6-19,28H,4-5,20-23H2,1-3H3,(H,31,35).
What are the key properties of N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 551.71 g/mol, XLogP of 4.02, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132687981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).