4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide

C29H32ClN3O6S — CID 68557814

IUPAC4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide
SMILESCCOc1ccc2c(c1)C(C)(c1cc(N)ccc1Cl)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C29H32ClN3O6S/c1-7-39-19-10-12-23-21(16-19)29(5,20-15-18(31)9-11-22(20)30)27(35)33(23)40(36,37)25-13-8-17(14-24(25)38-6)26(34)32-28(2,3)4/h8-16H,7,31H2,1-6H3,(H,32,34)
InChIKeyRXYVZSYTGFPVBV-UHFFFAOYSA-N
MW586.11 g/mol
LogP4.90
Rot. Bonds7

About 4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide

4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide (PubChem CID 68557814) has the molecular formula C29H32ClN3O6S and a molecular weight of 586.11 g/mol. Its IUPAC name is 4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide.

Molecular Properties

Compound Name4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide
PubChem CID68557814
Molecular FormulaC29H32ClN3O6S
Molecular Weight586.11 g/mol
Exact Mass585.17
IUPAC Name4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide
SMILESCCOc1ccc2c(c1)C(C)(c1cc(N)ccc1Cl)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C29H32ClN3O6S/c1-7-39-19-10-12-23-21(16-19)29(5,20-15-18(31)9-11-22(20)30)27(35)33(23)40(36,37)25-13-8-17(14-24(25)38-6)26(34)32-28(2,3)4/h8-16H,7,31H2,1-6H3,(H,32,34)
InChIKeyRXYVZSYTGFPVBV-UHFFFAOYSA-N
XLogP4.90
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.11
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide?
The IUPAC name of 4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide (CID 68557814) is 4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide.
What is the SMILES notation for 4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide?
The canonical SMILES for 4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide is CCOc1ccc2c(c1)C(C)(c1cc(N)ccc1Cl)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC.
What is the InChIKey of 4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide?
The InChIKey is RXYVZSYTGFPVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O6S/c1-7-39-19-10-12-23-21(16-19)29(5,20-15-18(31)9-11-22(20)30)27(35)33(23)40(36,37)25-13-8-17(14-24(25)38-6)26(34)32-28(2,3)4/h8-16H,7,31H2,1-6H3,(H,32,34).
What are the key properties of 4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide?
4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide has a molecular weight of 586.11 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-amino-2-chlorophenyl)-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide is sourced from PubChem (CID 68557814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).