4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile

C13H15ClN2O4S — CID 81194735

IUPAC4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile
SMILESCC1COC(CO)CN1S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H15ClN2O4S/c1-9-8-20-11(7-17)6-16(9)21(18,19)13-4-10(5-15)2-3-12(13)14/h2-4,9,11,17H,6-8H2,1H3
InChIKeyDSRMCUKHGZSKIE-UHFFFAOYSA-N
MW330.79 g/mol
LogP0.98
Rot. Bonds3

About 4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile

4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile (PubChem CID 81194735) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile
PubChem CID81194735
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile
SMILESCC1COC(CO)CN1S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C13H15ClN2O4S/c1-9-8-20-11(7-17)6-16(9)21(18,19)13-4-10(5-15)2-3-12(13)14/h2-4,9,11,17H,6-8H2,1H3
InChIKeyDSRMCUKHGZSKIE-UHFFFAOYSA-N
XLogP0.98
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,5-dichlorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81218776
methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate
CID 97094800
4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile
CID 102932848
[4-(3-chloro-2-fluorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219427
[4-(5-bromo-2-methylphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219098
4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 82755462
[4-(5-chlorothiophen-2-yl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219101
1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 80696515
[4-(5-amino-2-bromophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81205329
3-chloro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile
CID 102932852
[5-methyl-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 81219261
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide
CID 106597647

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile (CID 81194735) is 4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile is CC1COC(CO)CN1S(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile?
The InChIKey is DSRMCUKHGZSKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-9-8-20-11(7-17)6-16(9)21(18,19)13-4-10(5-15)2-3-12(13)14/h2-4,9,11,17H,6-8H2,1H3.
What are the key properties of 4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile?
4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile has a molecular weight of 330.79 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 81194735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).