4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine

C21H22N2O2S — CID 167108954

IUPAC4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine
SMILESCc1ccc(-c2c[nH]cc2-c2ccccc2)cc1S(=O)N1CCOCC1
InChIInChI=1S/C21H22N2O2S/c1-16-7-8-18(13-21(16)26(24)23-9-11-25-12-10-23)20-15-22-14-19(20)17-5-3-2-4-6-17/h2-8,13-15,22H,9-12H2,1H3
InChIKeyDJCAEUKRTAYNNV-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.01
Rot. Bonds4

About 4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine

4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine (PubChem CID 167108954) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine.

Molecular Properties

Compound Name4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine
PubChem CID167108954
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine
SMILESCc1ccc(-c2c[nH]cc2-c2ccccc2)cc1S(=O)N1CCOCC1
InChIInChI=1S/C21H22N2O2S/c1-16-7-8-18(13-21(16)26(24)23-9-11-25-12-10-23)20-15-22-14-19(20)17-5-3-2-4-6-17/h2-8,13-15,22H,9-12H2,1H3
InChIKeyDJCAEUKRTAYNNV-UHFFFAOYSA-N
XLogP4.01
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine?
The IUPAC name of 4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine (CID 167108954) is 4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine.
What is the SMILES notation for 4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine?
The canonical SMILES for 4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine is Cc1ccc(-c2c[nH]cc2-c2ccccc2)cc1S(=O)N1CCOCC1.
What is the InChIKey of 4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine?
The InChIKey is DJCAEUKRTAYNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-16-7-8-18(13-21(16)26(24)23-9-11-25-12-10-23)20-15-22-14-19(20)17-5-3-2-4-6-17/h2-8,13-15,22H,9-12H2,1H3.
What are the key properties of 4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine?
4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine has a molecular weight of 366.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(4-phenyl-1H-pyrrol-3-yl)phenyl]sulfinylmorpholine is sourced from PubChem (CID 167108954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).