N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

C16H22N4O4S2 — CID 22518131

IUPACN-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)CC(C)C)s1
InChIInChI=1S/C16H22N4O4S2/c1-5-20(12-6-8-13(24-4)9-7-12)26(22,23)16-19-18-15(25-16)17-14(21)10-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,17,18,21)
InChIKeyQDYUEWTWGJLSBQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.75
Rot. Bonds8

About N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 22518131) has the molecular formula C16H22N4O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID22518131
Molecular FormulaC16H22N4O4S2
Molecular Weight398.51 g/mol
Exact Mass398.11
IUPAC NameN-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)CC(C)C)s1
InChIInChI=1S/C16H22N4O4S2/c1-5-20(12-6-8-13(24-4)9-7-12)26(22,23)16-19-18-15(25-16)17-14(21)10-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,17,18,21)
InChIKeyQDYUEWTWGJLSBQ-UHFFFAOYSA-N
XLogP2.75
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.75
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 N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 22518131) is N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is CCN(c1ccc(OC)cc1)S(=O)(=O)c1nnc(NC(=O)CC(C)C)s1.
What is the InChIKey of N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is QDYUEWTWGJLSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S2/c1-5-20(12-6-8-13(24-4)9-7-12)26(22,23)16-19-18-15(25-16)17-14(21)10-11(2)3/h6-9,11H,5,10H2,1-4H3,(H,17,18,21).
What are the key properties of N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 398.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[ethyl-(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 22518131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).