[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate

C32H36N4O7S2 — CID 67620686

About [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate

[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate (PubChem CID 67620686) has the molecular formula C32H36N4O7S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate
• PubChem CID: 67620686
• Molecular Formula: C32H36N4O7S2
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.20
• IUPAC Name: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate
• SMILES: CCCCN(c1ccc2c(c1)c(-c1ccc(OC)c(OC)c1)c(OC(=O)O)n2Cc1ccc2nsnc2c1)S(=O)(=O)CCCC
• InChI: InChI=1S/C32H36N4O7S2/c1-5-7-15-36(45(39,40)16-8-6-2)23-11-13-27-24(19-23)30(22-10-14-28(41-3)29(18-22)42-4)31(43-32(37)38)35(27)20-21-9-12-25-26(17-21)34-44-33-25/h9-14,17-19H,5-8,15-16,20H2,1-4H3,(H,37,38)
• InChIKey: GGRLSOITSHCODK-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 133.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate?

The IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate (CID 67620686) is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate?

The canonical SMILES for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate is CCCCN(c1ccc2c(c1)c(-c1ccc(OC)c(OC)c1)c(OC(=O)O)n2Cc1ccc2nsnc2c1)S(=O)(=O)CCCC.

What is the InChIKey of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate?

The InChIKey is GGRLSOITSHCODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O7S2/c1-5-7-15-36(45(39,40)16-8-6-2)23-11-13-27-24(19-23)30(22-10-14-28(41-3)29(18-22)42-4)31(43-32(37)38)35(27)20-21-9-12-25-26(17-21)34-44-33-25/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-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate?

[1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate has a molecular weight of 652.80 g/mol, XLogP of 7.17, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(butylsulfonyl)amino]-3-(3,4-dimethoxyphenyl)indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 67620686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).