(NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide

C16H22N2O3S — CID 135063723

IUPAC(NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\OCC3(C)CC(C)(C)CN23)cc1
InChIInChI=1S/C16H22N2O3S/c1-12-5-7-13(8-6-12)22(19,20)17-14-18-10-15(2,3)9-16(18,4)11-21-14/h5-8H,9-11H2,1-4H3/b17-14-
InChIKeyFHQYJQUPXOIHGO-VKAVYKQESA-N
MW322.43 g/mol
LogP2.56
Rot. Bonds2

About (NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide

(NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide (PubChem CID 135063723) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide
PubChem CID135063723
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\OCC3(C)CC(C)(C)CN23)cc1
InChIInChI=1S/C16H22N2O3S/c1-12-5-7-13(8-6-12)22(19,20)17-14-18-10-15(2,3)9-16(18,4)11-21-14/h5-8H,9-11H2,1-4H3/b17-14-
InChIKeyFHQYJQUPXOIHGO-VKAVYKQESA-N
XLogP2.56
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of (NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide (CID 135063723) is (NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for (NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for (NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2\OCC3(C)CC(C)(C)CN23)cc1.
What is the InChIKey of (NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is FHQYJQUPXOIHGO-VKAVYKQESA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-12-5-7-13(8-6-12)22(19,20)17-14-18-10-15(2,3)9-16(18,4)11-21-14/h5-8H,9-11H2,1-4H3/b17-14-.
What are the key properties of (NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide?
(NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 322.43 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(6,6,7a-trimethyl-5,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 135063723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).