4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide

C16H17N3O3S — CID 47060007

IUPAC4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
SMILESCc1noc(C)c1CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H17N3O3S/c1-11-16(12(2)22-18-11)10-19(14-5-6-14)23(20,21)15-7-3-13(9-17)4-8-15/h3-4,7-8,14H,5-6,10H2,1-2H3
InChIKeyRRXZSAUQMDNTQE-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.52
Rot. Bonds5

About 4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide

4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide (PubChem CID 47060007) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
PubChem CID47060007
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
SMILESCc1noc(C)c1CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H17N3O3S/c1-11-16(12(2)22-18-11)10-19(14-5-6-14)23(20,21)15-7-3-13(9-17)4-8-15/h3-4,7-8,14H,5-6,10H2,1-2H3
InChIKeyRRXZSAUQMDNTQE-UHFFFAOYSA-N
XLogP2.52
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide (CID 47060007) is 4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide is Cc1noc(C)c1CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is RRXZSAUQMDNTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-11-16(12(2)22-18-11)10-19(14-5-6-14)23(20,21)15-7-3-13(9-17)4-8-15/h3-4,7-8,14H,5-6,10H2,1-2H3.
What are the key properties of 4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide?
4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 331.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 47060007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).