2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide

C30H35N3O3S — CID 138579533

IUPAC2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
SMILESCC(C)c1cc(-c2ccccc2C#N)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C30H35N3O3S/c1-20(2)27-15-24(26-10-8-7-9-23(26)18-31)16-28(21(3)4)29(27)17-30(34)32-37(35,36)25-13-11-22(12-14-25)19-33(5)6/h7-16,20-21H,17,19H2,1-6H3,(H,32,34)
InChIKeyHUFFEDWFMQJOCL-UHFFFAOYSA-N
MW517.70 g/mol
LogP5.58
Rot. Bonds9

About 2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide

2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide (PubChem CID 138579533) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
PubChem CID138579533
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC Name2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
SMILESCC(C)c1cc(-c2ccccc2C#N)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C30H35N3O3S/c1-20(2)27-15-24(26-10-8-7-9-23(26)18-31)16-28(21(3)4)29(27)17-30(34)32-37(35,36)25-13-11-22(12-14-25)19-33(5)6/h7-16,20-21H,17,19H2,1-6H3,(H,32,34)
InChIKeyHUFFEDWFMQJOCL-UHFFFAOYSA-N
XLogP5.58
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide
CID 166008260
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 166008136
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide
CID 138579498
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[2,6-di(propan-2-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]acetamide
CID 166008175
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(6-methoxynaphthalen-2-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 166008236
2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
CID 166008130
2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
CID 138579681
acetic acid;2-[4-bromo-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-methyl-2,6-di(propan-2-yl)phenyl]acetamide;palladium;tributyl(methyl)stannane
CID 167567562
2-[4-bromo-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[2,6-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167543322
2-[4-bromo-2,6-di(propan-2-yl)phenyl]acetic acid;cyclopropylboronic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]acetic acid;2-[4-cyclopropyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide;4-[(dimethylamino)methyl]benzenesulfonamide
CID 167534692
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide
CID 137459027
N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 155464142

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The IUPAC name of 2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide (CID 138579533) is 2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide.
What is the SMILES notation for 2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The canonical SMILES for 2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide is CC(C)c1cc(-c2ccccc2C#N)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of 2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The InChIKey is HUFFEDWFMQJOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-20(2)27-15-24(26-10-8-7-9-23(26)18-31)16-28(21(3)4)29(27)17-30(34)32-37(35,36)25-13-11-22(12-14-25)19-33(5)6/h7-16,20-21H,17,19H2,1-6H3,(H,32,34).
What are the key properties of 2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide has a molecular weight of 517.70 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 138579533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).