2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C34H37N3O4S — CID 132632613

IUPAC2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H37N3O4S/c1-4-27-18-20-30(21-19-27)37(42(40,41)31-16-9-6-10-17-31)25-33(38)36(24-29-15-11-12-26(2)22-29)32(34(39)35-3)23-28-13-7-5-8-14-28/h5-22,32H,4,23-25H2,1-3H3,(H,35,39)
InChIKeyVYMLWSBSDYLAEM-UHFFFAOYSA-N
MW583.75 g/mol
LogP5.14
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132632613) has the molecular formula C34H37N3O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132632613
Molecular FormulaC34H37N3O4S
Molecular Weight583.75 g/mol
Exact Mass583.25
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H37N3O4S/c1-4-27-18-20-30(21-19-27)37(42(40,41)31-16-9-6-10-17-31)25-33(38)36(24-29-15-11-12-26(2)22-29)32(34(39)35-3)23-28-13-7-5-8-14-28/h5-22,32H,4,23-25H2,1-3H3,(H,35,39)
InChIKeyVYMLWSBSDYLAEM-UHFFFAOYSA-N
XLogP5.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100679145
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100583191
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683472
(2R)-N-methyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100681145
2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632960
(2R)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100678490
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132637039
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100592013
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674848
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100675211
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132641461
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646864

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132632613) is 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is VYMLWSBSDYLAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4S/c1-4-27-18-20-30(21-19-27)37(42(40,41)31-16-9-6-10-17-31)25-33(38)36(24-29-15-11-12-26(2)22-29)32(34(39)35-3)23-28-13-7-5-8-14-28/h5-22,32H,4,23-25H2,1-3H3,(H,35,39).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 583.75 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132632613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).