3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid

C19H18N2O4S2 — CID 56880876

IUPAC3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(-c2ccc3cc[nH]c3c2)cc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C19H18N2O4S2/c22-19(23)16-9-15(14-2-1-13-3-4-20-18(13)12-14)10-17(11-16)27(24,25)21-5-7-26-8-6-21/h1-4,9-12,20H,5-8H2,(H,22,23)
InChIKeyHKAQJUXQEQNHCP-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.27
Rot. Bonds4

About 3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid

3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid (PubChem CID 56880876) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
PubChem CID56880876
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(-c2ccc3cc[nH]c3c2)cc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C19H18N2O4S2/c22-19(23)16-9-15(14-2-1-13-3-4-20-18(13)12-14)10-17(11-16)27(24,25)21-5-7-26-8-6-21/h1-4,9-12,20H,5-8H2,(H,22,23)
InChIKeyHKAQJUXQEQNHCP-UHFFFAOYSA-N
XLogP3.27
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid (CID 56880876) is 3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid is O=C(O)c1cc(-c2ccc3cc[nH]c3c2)cc(S(=O)(=O)N2CCSCC2)c1.
What is the InChIKey of 3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
The InChIKey is HKAQJUXQEQNHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c22-19(23)16-9-15(14-2-1-13-3-4-20-18(13)12-14)10-17(11-16)27(24,25)21-5-7-26-8-6-21/h1-4,9-12,20H,5-8H2,(H,22,23).
What are the key properties of 3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid?
3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid has a molecular weight of 402.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-6-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 56880876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).