4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide

C24H21Cl2N3O5S — CID 18724694

IUPAC4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide
SMILESCc1ccc(OS(=O)Nc2cc(C(=O)Nc3cc(Cl)c4c(c3O)C(C)(C)C(=O)N4)ccc2Cl)cc1
InChIInChI=1S/C24H21Cl2N3O5S/c1-12-4-7-14(8-5-12)34-35(33)29-17-10-13(6-9-15(17)25)22(31)27-18-11-16(26)20-19(21(18)30)24(2,3)23(32)28-20/h4-11,29-30H,1-3H3,(H,27,31)(H,28,32)
InChIKeyFIALWRXEVRSDIO-UHFFFAOYSA-N
MW534.42 g/mol
LogP5.56
Rot. Bonds6

About 4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide

4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide (PubChem CID 18724694) has the molecular formula C24H21Cl2N3O5S and a molecular weight of 534.42 g/mol. Its IUPAC name is 4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide
PubChem CID18724694
Molecular FormulaC24H21Cl2N3O5S
Molecular Weight534.42 g/mol
Exact Mass533.06
IUPAC Name4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide
SMILESCc1ccc(OS(=O)Nc2cc(C(=O)Nc3cc(Cl)c4c(c3O)C(C)(C)C(=O)N4)ccc2Cl)cc1
InChIInChI=1S/C24H21Cl2N3O5S/c1-12-4-7-14(8-5-12)34-35(33)29-17-10-13(6-9-15(17)25)22(31)27-18-11-16(26)20-19(21(18)30)24(2,3)23(32)28-20/h4-11,29-30H,1-3H3,(H,27,31)(H,28,32)
InChIKeyFIALWRXEVRSDIO-UHFFFAOYSA-N
XLogP5.56
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.42
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)acetamide
CID 10333270
N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-(hexadecylsulfonylamino)benzamide
CID 14344573
5-amino-7-chloro-4-hydroxy-3,3-dimethyl-1H-indol-2-one
CID 14693187
5-amino-7-chloro-4-hydroxy-3,3-dimethyl-1H-indol-2-one;hydrochloride
CID 14693188
N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]benzamide
CID 18724751
N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-methylbenzamide
CID 18724752
N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-2-methylbenzamide
CID 18724754
N-(7-chloro-4-hydroxy-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-[2-(2,4-dimethylphenoxy)butanoylamino]benzamide
CID 20686495
N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide
CID 22095231
N-(7-chloro-4-hydroxy-2-oxo-1,3-dihydroindol-5-yl)acetamide
CID 23064237
N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)propanamide
CID 23064259
N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-methylbenzamide
CID 54321344

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide?
The IUPAC name of 4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide (CID 18724694) is 4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide.
What is the SMILES notation for 4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide?
The canonical SMILES for 4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide is Cc1ccc(OS(=O)Nc2cc(C(=O)Nc3cc(Cl)c4c(c3O)C(C)(C)C(=O)N4)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide?
The InChIKey is FIALWRXEVRSDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O5S/c1-12-4-7-14(8-5-12)34-35(33)29-17-10-13(6-9-15(17)25)22(31)27-18-11-16(26)20-19(21(18)30)24(2,3)23(32)28-20/h4-11,29-30H,1-3H3,(H,27,31)(H,28,32).
What are the key properties of 4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide?
4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide has a molecular weight of 534.42 g/mol, XLogP of 5.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(7-chloro-4-hydroxy-3,3-dimethyl-2-oxo-1H-indol-5-yl)-3-[(4-methylphenoxy)sulfinylamino]benzamide is sourced from PubChem (CID 18724694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).