N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

C16H14N4O2S2 — CID 2823180

IUPACN-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCCc1c[nH]c2ccccc12)c1cccc2nsnc12
InChIInChI=1S/C16H14N4O2S2/c21-24(22,15-7-3-6-14-16(15)20-23-19-14)18-9-8-11-10-17-13-5-2-1-4-12(11)13/h1-7,10,17-18H,8-9H2
InChIKeyBBERBUISNJNEDJ-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.69
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 2823180) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID2823180
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCCc1c[nH]c2ccccc12)c1cccc2nsnc12
InChIInChI=1S/C16H14N4O2S2/c21-24(22,15-7-3-6-14-16(15)20-23-19-14)18-9-8-11-10-17-13-5-2-1-4-12(11)13/h1-7,10,17-18H,8-9H2
InChIKeyBBERBUISNJNEDJ-UHFFFAOYSA-N
XLogP2.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-[2-(1H-indol-3-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 35539650
2,6-difluoro-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 25035880
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 65033045
N-[2-(2,1,3-benzothiadiazol-4-yl)ethyl]benzenesulfonamide
CID 25049703
N-[(2-bromophenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 61413865
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]quinoline-8-sulfonamide
CID 5228855
4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2737664
N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]pyridine-2-carboxamide
CID 42534829
N-prop-2-enyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3109773
1,1,1-trifluoro-N-[2-(1H-indol-3-yl)ethyl]methanesulfonamide
CID 106386056

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 2823180) is N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NCCc1c[nH]c2ccccc12)c1cccc2nsnc12.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is BBERBUISNJNEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c21-24(22,15-7-3-6-14-16(15)20-23-19-14)18-9-8-11-10-17-13-5-2-1-4-12(11)13/h1-7,10,17-18H,8-9H2.
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 358.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 2823180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).