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

C15H13ClN4OS — CID 139505532

IUPAC(2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide
SMILESNCC(C(=O)Nc1ccc2nnsc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4OS/c16-10-3-1-9(2-4-10)12(8-17)15(21)18-11-5-6-13-14(7-11)22-20-19-13/h1-7,12H,8,17H2,(H,18,21)
InChIKeyNIBJDQUNKPCZCM-UHFFFAOYSA-N
MW332.82 g/mol
LogP3.03
Rot. Bonds4

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

(2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide (PubChem CID 139505532) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is (2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide
PubChem CID139505532
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name(2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide
SMILESNCC(C(=O)Nc1ccc2nnsc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4OS/c16-10-3-1-9(2-4-10)12(8-17)15(21)18-11-5-6-13-14(7-11)22-20-19-13/h1-7,12H,8,17H2,(H,18,21)
InChIKeyNIBJDQUNKPCZCM-UHFFFAOYSA-N
XLogP3.03
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-phenylacetamide
CID 162646119
6-chloro-3-[[(5-fluoro-1,2,3-benzothiadiazol-6-yl)amino]methyl]-1H-quinolin-2-one
CID 122637177
(3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 139505455
(1R)-N-(1,2,3-benzothiadiazol-6-yl)-2-phenylcyclopropane-1-carboxamide
CID 139505459
4-amino-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)butanamide
CID 139505489
2-(aminomethyl)-N-(1,2,3-benzothiadiazol-6-yl)-3-(4-chlorophenyl)propanamide
CID 139505493
3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)propanamide
CID 139505530
4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide
CID 139505531
N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)-3-piperazin-1-ylpropanamide
CID 139505534
(2R)-4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-methylphenyl)butanamide
CID 139505537
3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide
CID 139505538
4-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)butanamide
CID 139505539

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide?
The IUPAC name of (2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide (CID 139505532) is (2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide?
The canonical SMILES for (2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide is NCC(C(=O)Nc1ccc2nnsc2c1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide?
The InChIKey is NIBJDQUNKPCZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c16-10-3-1-9(2-4-10)12(8-17)15(21)18-11-5-6-13-14(7-11)22-20-19-13/h1-7,12H,8,17H2,(H,18,21).
What are the key properties of (2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide?
(2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide has a molecular weight of 332.82 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-N-(1,2,3-benzothiadiazol-6-yl)-2-(4-chlorophenyl)propanamide is sourced from PubChem (CID 139505532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).