4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine

C21H25N5O3S2 — CID 651210

IUPAC4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine
SMILESCOc1ccccc1C(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCSCC1
InChIInChI=1S/C21H25N5O3S2/c1-16-7-9-17(10-8-16)31(27,28)15-26-21(22-23-24-26)20(25-11-13-30-14-12-25)18-5-3-4-6-19(18)29-2/h3-10,20H,11-15H2,1-2H3
InChIKeyJRAUGFSEMUTUGR-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.56
Rot. Bonds7

About 4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine

4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine (PubChem CID 651210) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine
PubChem CID651210
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine
SMILESCOc1ccccc1C(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCSCC1
InChIInChI=1S/C21H25N5O3S2/c1-16-7-9-17(10-8-16)31(27,28)15-26-21(22-23-24-26)20(25-11-13-30-14-12-25)18-5-3-4-6-19(18)29-2/h3-10,20H,11-15H2,1-2H3
InChIKeyJRAUGFSEMUTUGR-UHFFFAOYSA-N
XLogP2.56
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine?
The IUPAC name of 4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine (CID 651210) is 4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine is COc1ccccc1C(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCSCC1.
What is the InChIKey of 4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine?
The InChIKey is JRAUGFSEMUTUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-16-7-9-17(10-8-16)31(27,28)15-26-21(22-23-24-26)20(25-11-13-30-14-12-25)18-5-3-4-6-19(18)29-2/h3-10,20H,11-15H2,1-2H3.
What are the key properties of 4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine?
4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine has a molecular weight of 459.60 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]thiomorpholine is sourced from PubChem (CID 651210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).