5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid

C28H37N5O5S2 — CID 67175916

IUPAC5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid
SMILESCCCCCCN(c1ccc2c(c1)c(OCCN(CC)CC)c(C)n2C(=O)O)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C28H37N5O5S2/c1-5-8-9-10-16-32(40(36,37)25-13-11-12-23-26(25)30-39-29-23)21-14-15-24-22(19-21)27(20(4)33(24)28(34)35)38-18-17-31(6-2)7-3/h11-15,19H,5-10,16-18H2,1-4H3,(H,34,35)
InChIKeyOVQFUIABXGAJTF-UHFFFAOYSA-N
MW587.77 g/mol
LogP5.98
Rot. Bonds14

About 5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid

5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid (PubChem CID 67175916) has the molecular formula C28H37N5O5S2 and a molecular weight of 587.77 g/mol. Its IUPAC name is 5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid.

Molecular Properties

Compound Name5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid
PubChem CID67175916
Molecular FormulaC28H37N5O5S2
Molecular Weight587.77 g/mol
Exact Mass587.22
IUPAC Name5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid
SMILESCCCCCCN(c1ccc2c(c1)c(OCCN(CC)CC)c(C)n2C(=O)O)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C28H37N5O5S2/c1-5-8-9-10-16-32(40(36,37)25-13-11-12-23-26(25)30-39-29-23)21-14-15-24-22(19-21)27(20(4)33(24)28(34)35)38-18-17-31(6-2)7-3/h11-15,19H,5-10,16-18H2,1-4H3,(H,34,35)
InChIKeyOVQFUIABXGAJTF-UHFFFAOYSA-N
XLogP5.98
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid?
The IUPAC name of 5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid (CID 67175916) is 5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid.
What is the SMILES notation for 5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid?
The canonical SMILES for 5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid is CCCCCCN(c1ccc2c(c1)c(OCCN(CC)CC)c(C)n2C(=O)O)S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid?
The InChIKey is OVQFUIABXGAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5S2/c1-5-8-9-10-16-32(40(36,37)25-13-11-12-23-26(25)30-39-29-23)21-14-15-24-22(19-21)27(20(4)33(24)28(34)35)38-18-17-31(6-2)7-3/h11-15,19H,5-10,16-18H2,1-4H3,(H,34,35).
What are the key properties of 5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid?
5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid has a molecular weight of 587.77 g/mol, XLogP of 5.98, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,1,3-benzothiadiazol-4-ylsulfonyl(hexyl)amino]-3-[2-(diethylamino)ethoxy]-2-methylindole-1-carboxylic acid is sourced from PubChem (CID 67175916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).