4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide

C30H30N2O4S — CID 2179913

IUPAC4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cc3c(c4ccccc24)O[C@]2(C3)N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C30H30N2O4S/c1-5-35-21-14-16-22(17-15-21)37(33,34)31-26-18-20-19-30(36-28(20)24-11-7-6-10-23(24)26)29(2,3)25-12-8-9-13-27(25)32(30)4/h6-18,31H,5,19H2,1-4H3/t30-/m0/s1
InChIKeyVBHRIZIGIBFTIK-PMERELPUSA-N
MW514.65 g/mol
LogP6.10
Rot. Bonds5

About 4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide

4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide (PubChem CID 2179913) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide
PubChem CID2179913
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Name4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cc3c(c4ccccc24)O[C@]2(C3)N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C30H30N2O4S/c1-5-35-21-14-16-22(17-15-21)37(33,34)31-26-18-20-19-30(36-28(20)24-11-7-6-10-23(24)26)29(2,3)25-12-8-9-13-27(25)32(30)4/h6-18,31H,5,19H2,1-4H3/t30-/m0/s1
InChIKeyVBHRIZIGIBFTIK-PMERELPUSA-N
XLogP6.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl)benzenesulfonamide
CID 25048163
3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide
CID 4207675
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 134141598
4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
CID 119057445
5-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
CID 16761798
4-ethoxy-N-(2-ethoxyphenyl)benzenesulfonamide
CID 7559506
4-ethoxy-N-(5-nitronaphthalen-1-yl)benzenesulfonamide
CID 2946307
N-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)-4-ethoxybenzenesulfonamide
CID 39339831
4-ethoxy-N-naphthalen-2-ylbenzenesulfonamide
CID 7938656
4-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)benzenesulfonamide
CID 22202817
N-(5-chloro-1-methylpyrazol-4-yl)-4-ethoxybenzenesulfonamide
CID 126823958
N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide (CID 2179913) is 4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2cc3c(c4ccccc24)O[C@]2(C3)N(C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide?
The InChIKey is VBHRIZIGIBFTIK-PMERELPUSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-5-35-21-14-16-22(17-15-21)37(33,34)31-26-18-20-19-30(36-28(20)24-11-7-6-10-23(24)26)29(2,3)25-12-8-9-13-27(25)32(30)4/h6-18,31H,5,19H2,1-4H3/t30-/m0/s1.
What are the key properties of 4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide?
4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide has a molecular weight of 514.65 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2S)-1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl]benzenesulfonamide is sourced from PubChem (CID 2179913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).