2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide

C31H39N3O5S2 — CID 132749741

IUPAC2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC(C)CC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H39N3O5S2/c1-6-23(3)32-31(36)24(4)33(21-25-13-9-8-10-14-25)30(35)22-34(28-15-11-12-16-29(28)39-7-2)41(37,38)27-19-17-26(40-5)18-20-27/h8-20,23-24H,6-7,21-22H2,1-5H3,(H,32,36)
InChIKeyWUESHISQJFDUMJ-UHFFFAOYSA-N
MW597.80 g/mol
LogP5.33
Rot. Bonds14

About 2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide

2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132749741) has the molecular formula C31H39N3O5S2 and a molecular weight of 597.80 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
PubChem CID132749741
Molecular FormulaC31H39N3O5S2
Molecular Weight597.80 g/mol
Exact Mass597.23
IUPAC Name2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC(C)CC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H39N3O5S2/c1-6-23(3)32-31(36)24(4)33(21-25-13-9-8-10-14-25)30(35)22-34(28-15-11-12-16-29(28)39-7-2)41(37,38)27-19-17-26(40-5)18-20-27/h8-20,23-24H,6-7,21-22H2,1-5H3,(H,32,36)
InChIKeyWUESHISQJFDUMJ-UHFFFAOYSA-N
XLogP5.33
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125082881
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125083794
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
CID 132738793
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125092845
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125101012
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125110186
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125068186
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100542528
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125093859
(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 125051868
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125069166
(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125092387

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (CID 132749741) is 2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC(C)CC)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is WUESHISQJFDUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S2/c1-6-23(3)32-31(36)24(4)33(21-25-13-9-8-10-14-25)30(35)22-34(28-15-11-12-16-29(28)39-7-2)41(37,38)27-19-17-26(40-5)18-20-27/h8-20,23-24H,6-7,21-22H2,1-5H3,(H,32,36).
What are the key properties of 2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 597.80 g/mol, XLogP of 5.33, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132749741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).