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

C25H21ClN4O4S — CID 118204597

IUPAC4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cncc(C#N)c2)C3=O)cc1
InChIInChI=1S/C25H21ClN4O4S/c1-25(2,3)17-4-6-18(7-5-17)35(33,34)29-20-9-8-19(26)21-22(20)24(32)30(23(21)31)14-16-10-15(11-27)12-28-13-16/h4-10,12-13,29H,14H2,1-3H3
InChIKeyNHPOMDKQPIGHPK-UHFFFAOYSA-N
MW508.99 g/mol
LogP4.50
Rot. Bonds5

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

4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 118204597) 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-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
PubChem CID118204597
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC Name4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cncc(C#N)c2)C3=O)cc1
InChIInChI=1S/C25H21ClN4O4S/c1-25(2,3)17-4-6-18(7-5-17)35(33,34)29-20-9-8-19(26)21-22(20)24(32)30(23(21)31)14-16-10-15(11-27)12-28-13-16/h4-10,12-13,29H,14H2,1-3H3
InChIKeyNHPOMDKQPIGHPK-UHFFFAOYSA-N
XLogP4.50
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.50
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-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 118204597) is 4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cncc(C#N)c2)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
The InChIKey is NHPOMDKQPIGHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-25(2,3)17-4-6-18(7-5-17)35(33,34)29-20-9-8-19(26)21-22(20)24(32)30(23(21)31)14-16-10-15(11-27)12-28-13-16/h4-10,12-13,29H,14H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[7-chloro-2-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 508.99 g/mol, XLogP of 4.50, 5 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-[(5-cyano-3-pyridinyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 118204597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).