3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

C27H27IN2O4S — CID 57323354

IUPAC3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1cc(I)c(OCc3ccccc3)c(C(C)(C)C)c1)C(=O)N2
InChIInChI=1S/C27H27IN2O4S/c1-27(2,3)22-13-18(14-23(28)25(22)34-16-17-8-6-5-7-9-17)12-21-20-15-19(35(32,33)29-4)10-11-24(20)30-26(21)31/h5-15,29H,16H2,1-4H3,(H,30,31)
InChIKeyAZAAGBJKEFDUQU-UHFFFAOYSA-N
MW602.49 g/mol
LogP5.57
Rot. Bonds6

About 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (PubChem CID 57323354) has the molecular formula C27H27IN2O4S and a molecular weight of 602.49 g/mol. Its IUPAC name is 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
PubChem CID57323354
Molecular FormulaC27H27IN2O4S
Molecular Weight602.49 g/mol
Exact Mass602.07
IUPAC Name3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)C(=Cc1cc(I)c(OCc3ccccc3)c(C(C)(C)C)c1)C(=O)N2
InChIInChI=1S/C27H27IN2O4S/c1-27(2,3)22-13-18(14-23(28)25(22)34-16-17-8-6-5-7-9-17)12-21-20-15-19(35(32,33)29-4)10-11-24(20)30-26(21)31/h5-15,29H,16H2,1-4H3,(H,30,31)
InChIKeyAZAAGBJKEFDUQU-UHFFFAOYSA-N
XLogP5.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.49
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-5-morpholin-4-ylsulfonyl-1H-indol-2-one
CID 57229752
(3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
CID 58843060
5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3939140
3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57103720
N-methyl-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indole-5-sulfonamide
CID 57148124
(3E)-N-methyl-3-[(2-methyl-1H-indol-3-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 69344265
3-[(2,4-dihydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 57257956
3-[(2-chloro-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 56974894
3-[(3,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 70001866
(3Z)-2-oxo-N-(2-phenylethyl)-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide
CID 163860881
3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 57169992
(3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 58779576

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (CID 57323354) is 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)C(=Cc1cc(I)c(OCc3ccccc3)c(C(C)(C)C)c1)C(=O)N2.
What is the InChIKey of 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The InChIKey is AZAAGBJKEFDUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27IN2O4S/c1-27(2,3)22-13-18(14-23(28)25(22)34-16-17-8-6-5-7-9-17)12-21-20-15-19(35(32,33)29-4)10-11-24(20)30-26(21)31/h5-15,29H,16H2,1-4H3,(H,30,31).
What are the key properties of 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 602.49 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-5-iodo-4-phenylmethoxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 57323354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).