2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide

C16H15ClN4OS — CID 139505493

IUPAC2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide
SMILESNCC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc2nnsc2c1
InChIInChI=1S/C16H15ClN4OS/c17-12-3-1-10(2-4-12)7-11(9-18)16(22)19-13-5-6-14-15(8-13)23-21-20-14/h1-6,8,11H,7,9,18H2,(H,19,22)
InChIKeyVNQPBZSWUZTTBI-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.10
Rot. Bonds5

About 2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide

2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide (PubChem CID 139505493) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide
PubChem CID139505493
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide
SMILESNCC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc2nnsc2c1
InChIInChI=1S/C16H15ClN4OS/c17-12-3-1-10(2-4-12)7-11(9-18)16(22)19-13-5-6-14-15(8-13)23-21-20-14/h1-6,8,11H,7,9,18H2,(H,19,22)
InChIKeyVNQPBZSWUZTTBI-UHFFFAOYSA-N
XLogP3.10
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide?
The IUPAC name of 2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide (CID 139505493) is 2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide?
The canonical SMILES for 2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide is NCC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc2nnsc2c1.
What is the InChIKey of 2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide?
The InChIKey is VNQPBZSWUZTTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c17-12-3-1-10(2-4-12)7-11(9-18)16(22)19-13-5-6-14-15(8-13)23-21-20-14/h1-6,8,11H,7,9,18H2,(H,19,22).
What are the key properties of 2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide?
2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide has a molecular weight of 346.84 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide is sourced from PubChem (CID 139505493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).