(2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide

C11H14BrN5O3S2 — CID 18642237

IUPAC(2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide
SMILESBr.N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C11H13N5O3S2.BrH/c12-8(6-7-4-2-1-3-5-7)9(17)14-10-15-16-11(20-10)21(13,18)19;/h1-5,8H,6,12H2,(H2,13,18,19)(H,14,15,17);1H/t8-;/m0./s1
InChIKeyFBDVPPYHBYMJSP-QRPNPIFTSA-N
MW408.30 g/mol
LogP0.27
Rot. Bonds5

About (2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide

(2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide (PubChem CID 18642237) has the molecular formula C11H14BrN5O3S2 and a molecular weight of 408.30 g/mol. Its IUPAC name is (2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide.

Molecular Properties

Compound Name(2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide
PubChem CID18642237
Molecular FormulaC11H14BrN5O3S2
Molecular Weight408.30 g/mol
Exact Mass406.97
IUPAC Name(2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide
SMILESBr.N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C11H13N5O3S2.BrH/c12-8(6-7-4-2-1-3-5-7)9(17)14-10-15-16-11(20-10)21(13,18)19;/h1-5,8H,6,12H2,(H2,13,18,19)(H,14,15,17);1H/t8-;/m0./s1
InChIKeyFBDVPPYHBYMJSP-QRPNPIFTSA-N
XLogP0.27
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide?
The IUPAC name of (2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide (CID 18642237) is (2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide.
What is the SMILES notation for (2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide?
The canonical SMILES for (2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide is Br.N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(S(N)(=O)=O)s1.
What is the InChIKey of (2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide?
The InChIKey is FBDVPPYHBYMJSP-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H13N5O3S2.BrH/c12-8(6-7-4-2-1-3-5-7)9(17)14-10-15-16-11(20-10)21(13,18)19;/h1-5,8H,6,12H2,(H2,13,18,19)(H,14,15,17);1H/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide?
(2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide has a molecular weight of 408.30 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide is sourced from PubChem (CID 18642237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).