4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

C13H13ClN4O4S2 — CID 22517546

IUPAC4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O4S2/c14-10-3-1-9(2-4-10)11(19)15-12-16-17-13(23-12)24(20,21)18-5-7-22-8-6-18/h1-4H,5-8H2,(H,15,16,19)
InChIKeyRPVSVTXJRLQCCC-UHFFFAOYSA-N
MW388.86 g/mol
LogP1.46
Rot. Bonds4

About 4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 22517546) has the molecular formula C13H13ClN4O4S2 and a molecular weight of 388.86 g/mol. Its IUPAC name is 4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID22517546
Molecular FormulaC13H13ClN4O4S2
Molecular Weight388.86 g/mol
Exact Mass388.01
IUPAC Name4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O4S2/c14-10-3-1-9(2-4-10)11(19)15-12-16-17-13(23-12)24(20,21)18-5-7-22-8-6-18/h1-4H,5-8H2,(H,15,16,19)
InChIKeyRPVSVTXJRLQCCC-UHFFFAOYSA-N
XLogP1.46
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 51.46
H-Bond Donors ≤ 51
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 4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (CID 22517546) is 4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is RPVSVTXJRLQCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O4S2/c14-10-3-1-9(2-4-10)11(19)15-12-16-17-13(23-12)24(20,21)18-5-7-22-8-6-18/h1-4H,5-8H2,(H,15,16,19).
What are the key properties of 4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 388.86 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 22517546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).