1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid

C32H36N4O6S2 — CID 67621812

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid
SMILESCCCCN(c1ccc2c(c1)c(-c1ccc(OC)cc1OC)c(C(=O)O)n2Cc1ccc2nsnc2c1)S(=O)(=O)CCCC
InChIInChI=1S/C32H36N4O6S2/c1-5-7-15-36(44(39,40)16-8-6-2)22-10-14-28-25(18-22)30(24-12-11-23(41-3)19-29(24)42-4)31(32(37)38)35(28)20-21-9-13-26-27(17-21)34-43-33-26/h9-14,17-19H,5-8,15-16,20H2,1-4H3,(H,37,38)
InChIKeyBNRBWRKXHWDNPT-UHFFFAOYSA-N
MW636.80 g/mol
LogP6.81
Rot. Bonds14

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid

1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid (PubChem CID 67621812) has the molecular formula C32H36N4O6S2 and a molecular weight of 636.80 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid
PubChem CID67621812
Molecular FormulaC32H36N4O6S2
Molecular Weight636.80 g/mol
Exact Mass636.21
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid
SMILESCCCCN(c1ccc2c(c1)c(-c1ccc(OC)cc1OC)c(C(=O)O)n2Cc1ccc2nsnc2c1)S(=O)(=O)CCCC
InChIInChI=1S/C32H36N4O6S2/c1-5-7-15-36(44(39,40)16-8-6-2)22-10-14-28-25(18-22)30(24-12-11-23(41-3)19-29(24)42-4)31(32(37)38)35(28)20-21-9-13-26-27(17-21)34-43-33-26/h9-14,17-19H,5-8,15-16,20H2,1-4H3,(H,37,38)
InChIKeyBNRBWRKXHWDNPT-UHFFFAOYSA-N
XLogP6.81
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 56.81
H-Bond Donors ≤ 51
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-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid (CID 67621812) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid is CCCCN(c1ccc2c(c1)c(-c1ccc(OC)cc1OC)c(C(=O)O)n2Cc1ccc2nsnc2c1)S(=O)(=O)CCCC.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid?
The InChIKey is BNRBWRKXHWDNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6S2/c1-5-7-15-36(44(39,40)16-8-6-2)22-10-14-28-25(18-22)30(24-12-11-23(41-3)19-29(24)42-4)31(32(37)38)35(28)20-21-9-13-26-27(17-21)34-43-33-26/h9-14,17-19H,5-8,15-16,20H2,1-4H3,(H,37,38).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid has a molecular weight of 636.80 g/mol, XLogP of 6.81, 14 rotatable bonds, 1 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-[butyl(butylsulfonyl)amino]-3-(2,4-dimethoxyphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 67621812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).