2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C38H45N3O6S2 — CID 133225472

IUPAC2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NCC(C)C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C38H45N3O6S2/c1-6-47-36-18-11-10-17-34(36)41(49(44,45)33-21-19-32(48-5)20-22-33)27-37(42)40(26-30-15-12-16-31(23-30)46-4)35(38(43)39-25-28(2)3)24-29-13-8-7-9-14-29/h7-23,28,35H,6,24-27H2,1-5H3,(H,39,43)
InChIKeyRFCAWQJWVVAQTR-UHFFFAOYSA-N
MW703.93 g/mol
LogP6.42
Rot. Bonds17

About 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133225472) has the molecular formula C38H45N3O6S2 and a molecular weight of 703.93 g/mol. Its IUPAC name is 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133225472
Molecular FormulaC38H45N3O6S2
Molecular Weight703.93 g/mol
Exact Mass703.27
IUPAC Name2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NCC(C)C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C38H45N3O6S2/c1-6-47-36-18-11-10-17-34(36)41(49(44,45)33-21-19-32(48-5)20-22-33)27-37(42)40(26-30-15-12-16-31(23-30)46-4)35(38(43)39-25-28(2)3)24-29-13-8-7-9-14-29/h7-23,28,35H,6,24-27H2,1-5H3,(H,39,43)
InChIKeyRFCAWQJWVVAQTR-UHFFFAOYSA-N
XLogP6.42
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.93
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225311
(2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100710612
(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608707
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644781
(2S)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744337
2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132693486
(2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125103070
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132745873
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132638261
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225301
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125082819
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125112987

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133225472) is 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NCC(C)C)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is RFCAWQJWVVAQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O6S2/c1-6-47-36-18-11-10-17-34(36)41(49(44,45)33-21-19-32(48-5)20-22-33)27-37(42)40(26-30-15-12-16-31(23-30)46-4)35(38(43)39-25-28(2)3)24-29-13-8-7-9-14-29/h7-23,28,35H,6,24-27H2,1-5H3,(H,39,43).
What are the key properties of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 703.93 g/mol, XLogP of 6.42, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133225472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).