(2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

C21H23N3O3S2 — CID 34918753

IUPAC(2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCCOc1ccc(-c2nc(CN3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)cs2)cc1
InChIInChI=1S/C21H23N3O3S2/c1-3-27-18-6-4-15(5-7-18)21-23-17(13-28-21)12-24-14(2)10-16-11-19(29(22,25)26)8-9-20(16)24/h4-9,11,13-14H,3,10,12H2,1-2H3,(H2,22,25,26)/t14-/m0/s1
InChIKeyCWAQOFBSSRQZJF-AWEZNQCLSA-N
MW429.57 g/mol
LogP3.81
Rot. Bonds6

About (2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

(2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 34918753) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is (2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name(2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
PubChem CID34918753
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name(2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCCOc1ccc(-c2nc(CN3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)cs2)cc1
InChIInChI=1S/C21H23N3O3S2/c1-3-27-18-6-4-15(5-7-18)21-23-17(13-28-21)12-24-14(2)10-16-11-19(29(22,25)26)8-9-20(16)24/h4-9,11,13-14H,3,10,12H2,1-2H3,(H2,22,25,26)/t14-/m0/s1
InChIKeyCWAQOFBSSRQZJF-AWEZNQCLSA-N
XLogP3.81
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of (2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (CID 34918753) is (2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for (2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for (2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is CCOc1ccc(-c2nc(CN3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)cs2)cc1.
What is the InChIKey of (2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is CWAQOFBSSRQZJF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-3-27-18-6-4-15(5-7-18)21-23-17(13-28-21)12-24-14(2)10-16-11-19(29(22,25)26)8-9-20(16)24/h4-9,11,13-14H,3,10,12H2,1-2H3,(H2,22,25,26)/t14-/m0/s1.
What are the key properties of (2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
(2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 429.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 34918753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).