2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide

C31H41N3O5S — CID 132690920

IUPAC2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C31H41N3O5S/c1-21(30(36)32-2)33(19-22-6-5-7-28(15-22)39-3)29(35)20-34(40(4,37)38)27-10-8-26(9-11-27)31-16-23-12-24(17-31)14-25(13-23)18-31/h5-11,15,21,23-25H,12-14,16-20H2,1-4H3,(H,32,36)
InChIKeyQTNDRJUCAKOODV-UHFFFAOYSA-N
MW567.75 g/mol
LogP4.09
Rot. Bonds10

About 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132690920) has the molecular formula C31H41N3O5S and a molecular weight of 567.75 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132690920
Molecular FormulaC31H41N3O5S
Molecular Weight567.75 g/mol
Exact Mass567.28
IUPAC Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C31H41N3O5S/c1-21(30(36)32-2)33(19-22-6-5-7-28(15-22)39-3)29(35)20-34(40(4,37)38)27-10-8-26(9-11-27)31-16-23-12-24(17-31)14-25(13-23)18-31/h5-11,15,21,23-25H,12-14,16-20H2,1-4H3,(H,32,36)
InChIKeyQTNDRJUCAKOODV-UHFFFAOYSA-N
XLogP4.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.75
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100713650
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100520250
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132630632
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132676394
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212799
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526866
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526874
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100643542
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132627817
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132691805
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153870
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205012

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide (CID 132690920) is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is QTNDRJUCAKOODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5S/c1-21(30(36)32-2)33(19-22-6-5-7-28(15-22)39-3)29(35)20-34(40(4,37)38)27-10-8-26(9-11-27)31-16-23-12-24(17-31)14-25(13-23)18-31/h5-11,15,21,23-25H,12-14,16-20H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 567.75 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132690920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).