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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Related Compounds

4-[3-[5-(2-aminoethylcarbamoyl)-2-chlorophenyl]-5-ethoxy-3-methyl-2-oxoindol-1-yl]sulfonyl-N-tert-butyl-3-methoxybenzamide
CID 68558493
3-[1-[4-(tert-butylcarbamoyl)phenyl]sulfonyl-5-ethoxy-3-methyl-2-oxoindol-3-yl]-4-chloro-N-[2-(diethylamino)ethyl]benzamide
CID 24986504
N-tert-butyl-4-[5-ethoxy-3-(3-methoxyphenyl)-3-methyl-2-oxoindol-1-yl]sulfonylbenzamide
CID 68559773
N-tert-butyl-3-chloro-4-ethoxy-5-methoxybenzamide
CID 51149799
4-chloro-3-(5-ethoxy-3-methyl-2-oxo-1H-indol-3-yl)benzoic acid
CID 68557486
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-cyclohexylbenzamide
CID 18752941
2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide
CID 9480366
N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222890
4-ethoxy-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108560402
N-tert-butyl-5-(5'-ethoxy-4-hydroxy-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl)sulfonyl-2-(2-methoxyethenyl)penta-2,4-dienamide
CID 91511316
4-[(3-butan-2-yl-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl)sulfonyl]-N-tert-butyl-3-methoxybenzamide
CID 46238678
[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxo-4-phenylindol-3-yl] carbamate
CID 67430056

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).