5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

C25H32N2O3S — CID 10275024

IUPAC5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESCCCN1CCC2(NS1(=O)=O)C1CCC2Cc2cc(OCc3ccccc3)ccc2C1
InChIInChI=1S/C25H32N2O3S/c1-2-13-27-14-12-25(26-31(27,28)29)22-9-10-23(25)16-21-17-24(11-8-20(21)15-22)30-18-19-6-4-3-5-7-19/h3-8,11,17,22-23,26H,2,9-10,12-16,18H2,1H3
InChIKeyNVWJNDUGEDMENC-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.08
Rot. Bonds5

About 5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (PubChem CID 10275024) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.

Molecular Properties

Compound Name5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
PubChem CID10275024
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESCCCN1CCC2(NS1(=O)=O)C1CCC2Cc2cc(OCc3ccccc3)ccc2C1
InChIInChI=1S/C25H32N2O3S/c1-2-13-27-14-12-25(26-31(27,28)29)22-9-10-23(25)16-21-17-24(11-8-20(21)15-22)30-18-19-6-4-3-5-7-19/h3-8,11,17,22-23,26H,2,9-10,12-16,18H2,1H3
InChIKeyNVWJNDUGEDMENC-UHFFFAOYSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The IUPAC name of 5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (CID 10275024) is 5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.
What is the SMILES notation for 5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The canonical SMILES for 5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is CCCN1CCC2(NS1(=O)=O)C1CCC2Cc2cc(OCc3ccccc3)ccc2C1.
What is the InChIKey of 5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The InChIKey is NVWJNDUGEDMENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-2-13-27-14-12-25(26-31(27,28)29)22-9-10-23(25)16-21-17-24(11-8-20(21)15-22)30-18-19-6-4-3-5-7-19/h3-8,11,17,22-23,26H,2,9-10,12-16,18H2,1H3.
What are the key properties of 5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide has a molecular weight of 440.61 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is sourced from PubChem (CID 10275024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).