1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid

C28H28N4O6S2 — CID 67620132

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid
SMILESCCCCS(=O)(=O)Nc1ccc2c(c1)c(-c1ccc(OC)c(OC)c1)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C28H28N4O6S2/c1-4-5-12-40(35,36)31-19-8-10-23-20(15-19)26(18-7-11-24(37-2)25(14-18)38-3)27(28(33)34)32(23)16-17-6-9-21-22(13-17)30-39-29-21/h6-11,13-15,31H,4-5,12,16H2,1-3H3,(H,33,34)
InChIKeyZHBWVWIVLNIQQC-UHFFFAOYSA-N
MW580.69 g/mol
LogP5.62
Rot. Bonds11

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid

1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid (PubChem CID 67620132) has the molecular formula C28H28N4O6S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid
PubChem CID67620132
Molecular FormulaC28H28N4O6S2
Molecular Weight580.69 g/mol
Exact Mass580.15
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid
SMILESCCCCS(=O)(=O)Nc1ccc2c(c1)c(-c1ccc(OC)c(OC)c1)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C28H28N4O6S2/c1-4-5-12-40(35,36)31-19-8-10-23-20(15-19)26(18-7-11-24(37-2)25(14-18)38-3)27(28(33)34)32(23)16-17-6-9-21-22(13-17)30-39-29-21/h6-11,13-15,31H,4-5,12,16H2,1-3H3,(H,33,34)
InChIKeyZHBWVWIVLNIQQC-UHFFFAOYSA-N
XLogP5.62
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid (CID 67620132) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid is CCCCS(=O)(=O)Nc1ccc2c(c1)c(-c1ccc(OC)c(OC)c1)c(C(=O)O)n2Cc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid?
The InChIKey is ZHBWVWIVLNIQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6S2/c1-4-5-12-40(35,36)31-19-8-10-23-20(15-19)26(18-7-11-24(37-2)25(14-18)38-3)27(28(33)34)32(23)16-17-6-9-21-22(13-17)30-39-29-21/h6-11,13-15,31H,4-5,12,16H2,1-3H3,(H,33,34).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid has a molecular weight of 580.69 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(3,4-dimethoxyphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 67620132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).