3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide

C18H19N3O3S2 — CID 15987738

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide
SMILESCCN(C(=O)CCS(=O)(=O)c1cccc2nsnc12)c1cccc(C)c1
InChIInChI=1S/C18H19N3O3S2/c1-3-21(14-7-4-6-13(2)12-14)17(22)10-11-26(23,24)16-9-5-8-15-18(16)20-25-19-15/h4-9,12H,3,10-11H2,1-2H3
InChIKeyPCKGBGOPWNKMLN-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.22
Rot. Bonds6

About 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide

3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide (PubChem CID 15987738) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide
PubChem CID15987738
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide
SMILESCCN(C(=O)CCS(=O)(=O)c1cccc2nsnc12)c1cccc(C)c1
InChIInChI=1S/C18H19N3O3S2/c1-3-21(14-7-4-6-13(2)12-14)17(22)10-11-26(23,24)16-9-5-8-15-18(16)20-25-19-15/h4-9,12H,3,10-11H2,1-2H3
InChIKeyPCKGBGOPWNKMLN-UHFFFAOYSA-N
XLogP3.22
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide (CID 15987738) is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide is CCN(C(=O)CCS(=O)(=O)c1cccc2nsnc12)c1cccc(C)c1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide?
The InChIKey is PCKGBGOPWNKMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-3-21(14-7-4-6-13(2)12-14)17(22)10-11-26(23,24)16-9-5-8-15-18(16)20-25-19-15/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide has a molecular weight of 389.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 15987738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).