4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine

C11H13ClN2O5S — CID 43429161

IUPAC4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine
SMILESCC1COCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O5S/c1-8-7-19-5-4-13(8)20(17,18)11-6-9(14(15)16)2-3-10(11)12/h2-3,6,8H,4-5,7H2,1H3
InChIKeyYQBRVKXSWAHOBL-UHFFFAOYSA-N
MW320.75 g/mol
LogP1.66
Rot. Bonds3

About 4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine

4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine (PubChem CID 43429161) has the molecular formula C11H13ClN2O5S and a molecular weight of 320.75 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine.

Molecular Properties

Compound Name4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine
PubChem CID43429161
Molecular FormulaC11H13ClN2O5S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine
SMILESCC1COCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O5S/c1-8-7-19-5-4-13(8)20(17,18)11-6-9(14(15)16)2-3-10(11)12/h2-3,6,8H,4-5,7H2,1H3
InChIKeyYQBRVKXSWAHOBL-UHFFFAOYSA-N
XLogP1.66
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-5-nitrophenyl)sulfonyl-2-methylmorpholine
CID 43394184
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine
CID 107070692
N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146794
4-chloro-2-(3-methylmorpholin-4-yl)sulfonylaniline
CID 54888902
1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
CID 63909233
2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146845
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidin-2-amine
CID 43101946
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
4-(3-methylmorpholin-4-yl)sulfonyl-2-nitrophenol
CID 43429174
2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43429187
4-chloro-2-fluoro-5-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773826

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine?
The IUPAC name of 4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine (CID 43429161) is 4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine.
What is the SMILES notation for 4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine?
The canonical SMILES for 4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine is CC1COCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine?
The InChIKey is YQBRVKXSWAHOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S/c1-8-7-19-5-4-13(8)20(17,18)11-6-9(14(15)16)2-3-10(11)12/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine?
4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine has a molecular weight of 320.75 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine is sourced from PubChem (CID 43429161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).