1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea

C18H26N6O4S — CID 47041605

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCC1CN(S(=O)(=O)CCNC(=O)Nc2ccc(-c3nncn3C)cc2)CC(C)O1
InChIInChI=1S/C18H26N6O4S/c1-13-10-24(11-14(2)28-13)29(26,27)9-8-19-18(25)21-16-6-4-15(5-7-16)17-22-20-12-23(17)3/h4-7,12-14H,8-11H2,1-3H3,(H2,19,21,25)
InChIKeyXIXBOEWRWZZNMP-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.04
Rot. Bonds6

About 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 47041605) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID47041605
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
SMILESCC1CN(S(=O)(=O)CCNC(=O)Nc2ccc(-c3nncn3C)cc2)CC(C)O1
InChIInChI=1S/C18H26N6O4S/c1-13-10-24(11-14(2)28-13)29(26,27)9-8-19-18(25)21-16-6-4-15(5-7-16)17-22-20-12-23(17)3/h4-7,12-14H,8-11H2,1-3H3,(H2,19,21,25)
InChIKeyXIXBOEWRWZZNMP-UHFFFAOYSA-N
XLogP1.04
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea (CID 47041605) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea is CC1CN(S(=O)(=O)CCNC(=O)Nc2ccc(-c3nncn3C)cc2)CC(C)O1.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is XIXBOEWRWZZNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-13-10-24(11-14(2)28-13)29(26,27)9-8-19-18(25)21-16-6-4-15(5-7-16)17-22-20-12-23(17)3/h4-7,12-14H,8-11H2,1-3H3,(H2,19,21,25).
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea?
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 422.51 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 47041605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).