4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide

C24H19ClN4O4S — CID 118204598

IUPAC4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cc(C#N)ccn2)C3=O)cc1
InChIInChI=1S/C24H19ClN4O4S/c1-24(2,3)15-4-6-16(7-5-15)34(32,33)28-18-9-8-17(25)20-21(18)23(31)29(22(20)30)19-12-14(13-26)10-11-27-19/h4-12,28H,1-3H3
InChIKeyMSRKLTUYHHRUTM-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.51
Rot. Bonds4

About 4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 118204598) has the molecular formula C24H19ClN4O4S and a molecular weight of 494.96 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID118204598
Molecular FormulaC24H19ClN4O4S
Molecular Weight494.96 g/mol
Exact Mass494.08
IUPAC Name4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cc(C#N)ccn2)C3=O)cc1
InChIInChI=1S/C24H19ClN4O4S/c1-24(2,3)15-4-6-16(7-5-15)34(32,33)28-18-9-8-17(25)20-21(18)23(31)29(22(20)30)19-12-14(13-26)10-11-27-19/h4-12,28H,1-3H3
InChIKeyMSRKLTUYHHRUTM-UHFFFAOYSA-N
XLogP4.51
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 118204598) is 4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cc(C#N)ccn2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is MSRKLTUYHHRUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4S/c1-24(2,3)15-4-6-16(7-5-15)34(32,33)28-18-9-8-17(25)20-21(18)23(31)29(22(20)30)19-12-14(13-26)10-11-27-19/h4-12,28H,1-3H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 494.96 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[7-chloro-2-(4-cyano-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118204598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).