N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide

C18H17N5O3S2 — CID 29136512

IUPACN-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NCCNS(=O)(=O)c2cccc3nsnc23)cc2ccccc21
InChIInChI=1S/C18H17N5O3S2/c1-23-14-7-3-2-5-12(14)11-15(23)18(24)19-9-10-20-28(25,26)16-8-4-6-13-17(16)22-27-21-13/h2-8,11,20H,9-10H2,1H3,(H,19,24)
InChIKeyNMHWAXIFMVXOKO-UHFFFAOYSA-N
MW415.50 g/mol
LogP1.89
Rot. Bonds6

About N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide

N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide (PubChem CID 29136512) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide
PubChem CID29136512
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC NameN-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NCCNS(=O)(=O)c2cccc3nsnc23)cc2ccccc21
InChIInChI=1S/C18H17N5O3S2/c1-23-14-7-3-2-5-12(14)11-15(23)18(24)19-9-10-20-28(25,26)16-8-4-6-13-17(16)22-27-21-13/h2-8,11,20H,9-10H2,1H3,(H,19,24)
InChIKeyNMHWAXIFMVXOKO-UHFFFAOYSA-N
XLogP1.89
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide (CID 29136512) is N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide is Cn1c(C(=O)NCCNS(=O)(=O)c2cccc3nsnc23)cc2ccccc21.
What is the InChIKey of N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide?
The InChIKey is NMHWAXIFMVXOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-23-14-7-3-2-5-12(14)11-15(23)18(24)19-9-10-20-28(25,26)16-8-4-6-13-17(16)22-27-21-13/h2-8,11,20H,9-10H2,1H3,(H,19,24).
What are the key properties of N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide?
N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 29136512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).