N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide

C16H13N3O3S3 — CID 2820415

IUPACN-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
SMILESCSc1noc(-c2ccc(S(=O)(=O)NCc3ccccc3)s2)c1C#N
InChIInChI=1S/C16H13N3O3S3/c1-23-16-12(9-17)15(22-19-16)13-7-8-14(24-13)25(20,21)18-10-11-5-3-2-4-6-11/h2-8,18H,10H2,1H3
InChIKeyVAPVLGVUPAWXQU-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.48
Rot. Bonds6

About N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide

N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide (PubChem CID 2820415) has the molecular formula C16H13N3O3S3 and a molecular weight of 391.50 g/mol. Its IUPAC name is N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
PubChem CID2820415
Molecular FormulaC16H13N3O3S3
Molecular Weight391.50 g/mol
Exact Mass391.01
IUPAC NameN-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
SMILESCSc1noc(-c2ccc(S(=O)(=O)NCc3ccccc3)s2)c1C#N
InChIInChI=1S/C16H13N3O3S3/c1-23-16-12(9-17)15(22-19-16)13-7-8-14(24-13)25(20,21)18-10-11-5-3-2-4-6-11/h2-8,18H,10H2,1H3
InChIKeyVAPVLGVUPAWXQU-UHFFFAOYSA-N
XLogP3.48
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The IUPAC name of N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide (CID 2820415) is N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide is CSc1noc(-c2ccc(S(=O)(=O)NCc3ccccc3)s2)c1C#N.
What is the InChIKey of N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The InChIKey is VAPVLGVUPAWXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S3/c1-23-16-12(9-17)15(22-19-16)13-7-8-14(24-13)25(20,21)18-10-11-5-3-2-4-6-11/h2-8,18H,10H2,1H3.
What are the key properties of N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide has a molecular weight of 391.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-cyano-3-methylsulfanyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 2820415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).