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

C27H26N4O5S2 — CID 67621532

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid
SMILESCCCCS(=O)(=O)Nc1ccc2c(c1)c(-c1ccccc1OC)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C27H26N4O5S2/c1-3-4-13-38(34,35)30-18-10-12-23-20(15-18)25(19-7-5-6-8-24(19)36-2)26(27(32)33)31(23)16-17-9-11-21-22(14-17)29-37-28-21/h5-12,14-15,30H,3-4,13,16H2,1-2H3,(H,32,33)
InChIKeyMHNAYBHIECGCGV-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.61
Rot. Bonds10

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

1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid (PubChem CID 67621532) has the molecular formula C27H26N4O5S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid
PubChem CID67621532
Molecular FormulaC27H26N4O5S2
Molecular Weight550.66 g/mol
Exact Mass550.13
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid
SMILESCCCCS(=O)(=O)Nc1ccc2c(c1)c(-c1ccccc1OC)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIInChI=1S/C27H26N4O5S2/c1-3-4-13-38(34,35)30-18-10-12-23-20(15-18)25(19-7-5-6-8-24(19)36-2)26(27(32)33)31(23)16-17-9-11-21-22(14-17)29-37-28-21/h5-12,14-15,30H,3-4,13,16H2,1-2H3,(H,32,33)
InChIKeyMHNAYBHIECGCGV-UHFFFAOYSA-N
XLogP5.61
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid (CID 67621532) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid is CCCCS(=O)(=O)Nc1ccc2c(c1)c(-c1ccccc1OC)c(C(=O)O)n2Cc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid?
The InChIKey is MHNAYBHIECGCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S2/c1-3-4-13-38(34,35)30-18-10-12-23-20(15-18)25(19-7-5-6-8-24(19)36-2)26(27(32)33)31(23)16-17-9-11-21-22(14-17)29-37-28-21/h5-12,14-15,30H,3-4,13,16H2,1-2H3,(H,32,33).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid has a molecular weight of 550.66 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(butylsulfonylamino)-3-(2-methoxyphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 67621532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).