N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide

C32H37N3O3S — CID 138579498

IUPACN-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(-c2nccc3ccccc23)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C32H37N3O3S/c1-21(2)28-17-25(32-27-10-8-7-9-24(27)15-16-33-32)18-29(22(3)4)30(28)19-31(36)34-39(37,38)26-13-11-23(12-14-26)20-35(5)6/h7-18,21-22H,19-20H2,1-6H3,(H,34,36)
InChIKeyKBJXKBGHWNXXIZ-UHFFFAOYSA-N
MW543.73 g/mol
LogP6.26
Rot. Bonds9

About N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide

N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 138579498) has the molecular formula C32H37N3O3S and a molecular weight of 543.73 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID138579498
Molecular FormulaC32H37N3O3S
Molecular Weight543.73 g/mol
Exact Mass543.26
IUPAC NameN-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(-c2nccc3ccccc23)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C32H37N3O3S/c1-21(2)28-17-25(32-27-10-8-7-9-24(27)15-16-33-32)18-29(22(3)4)30(28)19-31(36)34-39(37,38)26-13-11-23(12-14-26)20-35(5)6/h7-18,21-22H,19-20H2,1-6H3,(H,34,36)
InChIKeyKBJXKBGHWNXXIZ-UHFFFAOYSA-N
XLogP6.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-cyanophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
CID 138579533
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-(6-methoxynaphthalen-2-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 166008236
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
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
N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 155464142
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
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459040
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide (CID 138579498) is N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(-c2nccc3ccccc23)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is KBJXKBGHWNXXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3S/c1-21(2)28-17-25(32-27-10-8-7-9-24(27)15-16-33-32)18-29(22(3)4)30(28)19-31(36)34-39(37,38)26-13-11-23(12-14-26)20-35(5)6/h7-18,21-22H,19-20H2,1-6H3,(H,34,36).
What are the key properties of N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide?
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 543.73 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 138579498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).