2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C33H43N3O6S — CID 132752156

IUPAC2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NCC(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H43N3O6S/c1-7-31(33(38)34-21-24(3)4)35(22-26-10-9-11-29(20-26)41-6)32(37)23-36(27-14-12-25(5)13-15-27)43(39,40)30-18-16-28(17-19-30)42-8-2/h9-20,24,31H,7-8,21-23H2,1-6H3,(H,34,38)
InChIKeyJWIAULMNEYPMTP-UHFFFAOYSA-N
MW609.79 g/mol
LogP5.18
Rot. Bonds15

About 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132752156) has the molecular formula C33H43N3O6S and a molecular weight of 609.79 g/mol. Its IUPAC name is 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132752156
Molecular FormulaC33H43N3O6S
Molecular Weight609.79 g/mol
Exact Mass609.29
IUPAC Name2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NCC(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H43N3O6S/c1-7-31(33(38)34-21-24(3)4)35(22-26-10-9-11-29(20-26)41-6)32(37)23-36(27-14-12-25(5)13-15-27)43(39,40)30-18-16-28(17-19-30)42-8-2/h9-20,24,31H,7-8,21-23H2,1-6H3,(H,34,38)
InChIKeyJWIAULMNEYPMTP-UHFFFAOYSA-N
XLogP5.18
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069902
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100501311
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045353
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125087198
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125087200
N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132637273
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132637270
2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132745418
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125067351
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132752793
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125068077
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132745917

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132752156) is 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NCC(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is JWIAULMNEYPMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O6S/c1-7-31(33(38)34-21-24(3)4)35(22-26-10-9-11-29(20-26)41-6)32(37)23-36(27-14-12-25(5)13-15-27)43(39,40)30-18-16-28(17-19-30)42-8-2/h9-20,24,31H,7-8,21-23H2,1-6H3,(H,34,38).
What are the key properties of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 609.79 g/mol, XLogP of 5.18, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132752156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).