2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C30H37N3O5S — CID 132738808

IUPAC2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C30H37N3O5S/c1-22(2)19-31-30(35)24(4)32(20-25-10-7-6-8-11-25)29(34)21-33(26-12-9-13-27(18-26)38-5)39(36,37)28-16-14-23(3)15-17-28/h6-18,22,24H,19-21H2,1-5H3,(H,31,35)
InChIKeyDXLLWVMVRJYWRC-UHFFFAOYSA-N
MW551.71 g/mol
LogP4.39
Rot. Bonds12

About 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132738808) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132738808
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C30H37N3O5S/c1-22(2)19-31-30(35)24(4)32(20-25-10-7-6-8-11-25)29(34)21-33(26-12-9-13-27(18-26)38-5)39(36,37)28-16-14-23(3)15-17-28/h6-18,22,24H,19-21H2,1-5H3,(H,31,35)
InChIKeyDXLLWVMVRJYWRC-UHFFFAOYSA-N
XLogP4.39
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125074730
(2R)-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125071166
(2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085875
2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132742057
(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125080425
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132756847
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132745917
2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688094
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739748
N-ethyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132688504
(2R)-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125070142
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211291

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 132738808) is 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is COc1cccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is DXLLWVMVRJYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-22(2)19-31-30(35)24(4)32(20-25-10-7-6-8-11-25)29(34)21-33(26-12-9-13-27(18-26)38-5)39(36,37)28-16-14-23(3)15-17-28/h6-18,22,24H,19-21H2,1-5H3,(H,31,35).
What are the key properties of 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 551.71 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132738808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).