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

C28H40N2O3S — CID 166008130

IUPAC2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
SMILESCC(C)c1cc(C2CCCC2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C28H40N2O3S/c1-19(2)25-15-23(22-9-7-8-10-22)16-26(20(3)4)27(25)17-28(31)29-34(32,33)24-13-11-21(12-14-24)18-30(5)6/h11-16,19-20,22H,7-10,17-18H2,1-6H3,(H,29,31)
InChIKeyOHNHRLGWTIQSBD-UHFFFAOYSA-N
MW484.71 g/mol
LogP5.70
Rot. Bonds9

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

2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide (PubChem CID 166008130) has the molecular formula C28H40N2O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is 2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
PubChem CID166008130
Molecular FormulaC28H40N2O3S
Molecular Weight484.71 g/mol
Exact Mass484.28
IUPAC Name2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
SMILESCC(C)c1cc(C2CCCC2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C28H40N2O3S/c1-19(2)25-15-23(22-9-7-8-10-22)16-26(20(3)4)27(25)17-28(31)29-34(32,33)24-13-11-21(12-14-24)18-30(5)6/h11-16,19-20,22H,7-10,17-18H2,1-6H3,(H,29,31)
InChIKeyOHNHRLGWTIQSBD-UHFFFAOYSA-N
XLogP5.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The IUPAC name of 2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide (CID 166008130) is 2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide.
What is the SMILES notation for 2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The canonical SMILES for 2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide is CC(C)c1cc(C2CCCC2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of 2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The InChIKey is OHNHRLGWTIQSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3S/c1-19(2)25-15-23(22-9-7-8-10-22)16-26(20(3)4)27(25)17-28(31)29-34(32,33)24-13-11-21(12-14-24)18-30(5)6/h11-16,19-20,22H,7-10,17-18H2,1-6H3,(H,29,31).
What are the key properties of 2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide has a molecular weight of 484.71 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 166008130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).