2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide

C32H40N2O2S — CID 167148482

IUPAC2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide
SMILESCC(C)c1cc(C2Cc3ccccc3C2)cc(C(C)C)c1CC(=O)NS(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C32H40N2O2S/c1-21(2)29-17-27(26-15-24-9-7-8-10-25(24)16-26)18-30(22(3)4)31(29)19-32(35)33-37(36)28-13-11-23(12-14-28)20-34(5)6/h7-14,17-18,21-22,26H,15-16,19-20H2,1-6H3,(H,33,35)
InChIKeyNXBXAYBWIDXDIB-UHFFFAOYSA-N
MW516.75 g/mol
LogP6.26
Rot. Bonds9

About 2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide

2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide (PubChem CID 167148482) has the molecular formula C32H40N2O2S and a molecular weight of 516.75 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide
PubChem CID167148482
Molecular FormulaC32H40N2O2S
Molecular Weight516.75 g/mol
Exact Mass516.28
IUPAC Name2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide
SMILESCC(C)c1cc(C2Cc3ccccc3C2)cc(C(C)C)c1CC(=O)NS(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C32H40N2O2S/c1-21(2)29-17-27(26-15-24-9-7-8-10-25(24)16-26)18-30(22(3)4)31(29)19-32(35)33-37(36)28-13-11-23(12-14-28)20-34(5)6/h7-14,17-18,21-22,26H,15-16,19-20H2,1-6H3,(H,33,35)
InChIKeyNXBXAYBWIDXDIB-UHFFFAOYSA-N
XLogP6.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide (CID 167148482) is 2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide is CC(C)c1cc(C2Cc3ccccc3C2)cc(C(C)C)c1CC(=O)NS(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of 2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide?
The InChIKey is NXBXAYBWIDXDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2S/c1-21(2)29-17-27(26-15-24-9-7-8-10-25(24)16-26)18-30(22(3)4)31(29)19-32(35)33-37(36)28-13-11-23(12-14-28)20-34(5)6/h7-14,17-18,21-22,26H,15-16,19-20H2,1-6H3,(H,33,35).
What are the key properties of 2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide?
2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide has a molecular weight of 516.75 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1H-inden-2-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfinylacetamide is sourced from PubChem (CID 167148482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).