2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide

C29H34F2N2O3S — CID 138579700

IUPAC2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
SMILESCC(C)c1cc(-c2ccc(F)c(F)c2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C29H34F2N2O3S/c1-18(2)24-13-22(21-9-12-27(30)28(31)15-21)14-25(19(3)4)26(24)16-29(34)32-37(35,36)23-10-7-20(8-11-23)17-33(5)6/h7-15,18-19H,16-17H2,1-6H3,(H,32,34)
InChIKeySKUZMVKORIHYQJ-UHFFFAOYSA-N
MW528.67 g/mol
LogP5.99
Rot. Bonds9

About 2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide

2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide (PubChem CID 138579700) has the molecular formula C29H34F2N2O3S and a molecular weight of 528.67 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
PubChem CID138579700
Molecular FormulaC29H34F2N2O3S
Molecular Weight528.67 g/mol
Exact Mass528.23
IUPAC Name2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
SMILESCC(C)c1cc(-c2ccc(F)c(F)c2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C29H34F2N2O3S/c1-18(2)24-13-22(21-9-12-27(30)28(31)15-21)14-25(19(3)4)26(24)16-29(34)32-37(35,36)23-10-7-20(8-11-23)17-33(5)6/h7-15,18-19H,16-17H2,1-6H3,(H,32,34)
InChIKeySKUZMVKORIHYQJ-UHFFFAOYSA-N
XLogP5.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The IUPAC name of 2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide (CID 138579700) is 2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide is CC(C)c1cc(-c2ccc(F)c(F)c2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The InChIKey is SKUZMVKORIHYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2O3S/c1-18(2)24-13-22(21-9-12-27(30)28(31)15-21)14-25(19(3)4)26(24)16-29(34)32-37(35,36)23-10-7-20(8-11-23)17-33(5)6/h7-15,18-19H,16-17H2,1-6H3,(H,32,34).
What are the key properties of 2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide has a molecular weight of 528.67 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 138579700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).