4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile

C13H15ClN2O4S — CID 102932848

IUPAC4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2cc(C#N)ccc2Cl)CC(CO)O1
InChIInChI=1S/C13H15ClN2O4S/c1-9-6-16(7-11(8-17)20-9)21(18,19)13-4-10(5-15)2-3-12(13)14/h2-4,9,11,17H,6-8H2,1H3
InChIKeyCJHHNLJKDWLEBO-UHFFFAOYSA-N
MW330.79 g/mol
LogP0.98
Rot. Bonds3

About 4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile

4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile (PubChem CID 102932848) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile
PubChem CID102932848
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2cc(C#N)ccc2Cl)CC(CO)O1
InChIInChI=1S/C13H15ClN2O4S/c1-9-6-16(7-11(8-17)20-9)21(18,19)13-4-10(5-15)2-3-12(13)14/h2-4,9,11,17H,6-8H2,1H3
InChIKeyCJHHNLJKDWLEBO-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

3-chloro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile
CID 102932852
4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile
CID 81194735
[4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanol
CID 104961448
[4-(4-amino-2-chlorophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931874
[4-(3-amino-4-chlorophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931885
[4-(2-amino-5-chlorophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931866
[4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-6-methylmorpholin-2-yl]methanol
CID 102932488
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonyl-1H-pyridin-4-one
CID 102934020
[4-(2-amino-4,5-dimethylphenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931863
3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 129001420
[4-(2-hydrazinylphenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102933332

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile (CID 102932848) is 4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile is CC1CN(S(=O)(=O)c2cc(C#N)ccc2Cl)CC(CO)O1.
What is the InChIKey of 4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile?
The InChIKey is CJHHNLJKDWLEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-9-6-16(7-11(8-17)20-9)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)-6-methylmorpholin-4-yl]sulfonylbenzonitrile?
4-chloro-3-[2-(hydroxymethyl)-6-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)-6-methylmorpholin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 102932848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).