4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide

C25H21ClN4O4S — CID 118205008

IUPAC4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCc1cnc(C#N)c(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIInChI=1S/C25H21ClN4O4S/c1-14-11-20(19(12-27)28-13-14)30-23(31)21-17(26)9-10-18(22(21)24(30)32)29-35(33,34)16-7-5-15(6-8-16)25(2,3)4/h5-11,13,29H,1-4H3
InChIKeyOYXRYYGTACIRAJ-UHFFFAOYSA-N
MW508.99 g/mol
LogP4.81
Rot. Bonds4

About 4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 118205008) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID118205008
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC Name4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCc1cnc(C#N)c(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
InChIInChI=1S/C25H21ClN4O4S/c1-14-11-20(19(12-27)28-13-14)30-23(31)21-17(26)9-10-18(22(21)24(30)32)29-35(33,34)16-7-5-15(6-8-16)25(2,3)4/h5-11,13,29H,1-4H3
InChIKeyOYXRYYGTACIRAJ-UHFFFAOYSA-N
XLogP4.81
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.81
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-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 118205008) is 4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is Cc1cnc(C#N)c(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is OYXRYYGTACIRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-14-11-20(19(12-27)28-13-14)30-23(31)21-17(26)9-10-18(22(21)24(30)32)29-35(33,34)16-7-5-15(6-8-16)25(2,3)4/h5-11,13,29H,1-4H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 508.99 g/mol, XLogP of 4.81, 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-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118205008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).