N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide

C22H26N2O4S — CID 70493560

IUPACN-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide
SMILESCC(C)c1cccc(C(C)C)c1N(Cc1cccc2c1C(=O)NC2=O)S(C)(=O)=O
InChIInChI=1S/C22H26N2O4S/c1-13(2)16-9-7-10-17(14(3)4)20(16)24(29(5,27)28)12-15-8-6-11-18-19(15)22(26)23-21(18)25/h6-11,13-14H,12H2,1-5H3,(H,23,25,26)
InChIKeyBRNHWZWHQMWXBM-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.78
Rot. Bonds6

About N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide

N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide (PubChem CID 70493560) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide
PubChem CID70493560
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide
SMILESCC(C)c1cccc(C(C)C)c1N(Cc1cccc2c1C(=O)NC2=O)S(C)(=O)=O
InChIInChI=1S/C22H26N2O4S/c1-13(2)16-9-7-10-17(14(3)4)20(16)24(29(5,27)28)12-15-8-6-11-18-19(15)22(26)23-21(18)25/h6-11,13-14H,12H2,1-5H3,(H,23,25,26)
InChIKeyBRNHWZWHQMWXBM-UHFFFAOYSA-N
XLogP3.78
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide (CID 70493560) is N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide is CC(C)c1cccc(C(C)C)c1N(Cc1cccc2c1C(=O)NC2=O)S(C)(=O)=O.
What is the InChIKey of N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide?
The InChIKey is BRNHWZWHQMWXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-13(2)16-9-7-10-17(14(3)4)20(16)24(29(5,27)28)12-15-8-6-11-18-19(15)22(26)23-21(18)25/h6-11,13-14H,12H2,1-5H3,(H,23,25,26).
What are the key properties of N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide?
N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dioxoisoindol-4-yl)methyl]-N-[2,6-di(propan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 70493560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).