4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine

C12H15ClN2O5S — CID 43544676

IUPAC4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)CO1
InChIInChI=1S/C12H15ClN2O5S/c1-8-7-20-9(2)6-14(8)21(18,19)10-3-4-11(13)12(5-10)15(16)17/h3-5,8-9H,6-7H2,1-2H3
InChIKeyYLSRWGKUQNYHAS-UHFFFAOYSA-N
MW334.78 g/mol
LogP2.05
Rot. Bonds3

About 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine

4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine (PubChem CID 43544676) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
PubChem CID43544676
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)CO1
InChIInChI=1S/C12H15ClN2O5S/c1-8-7-20-9(2)6-14(8)21(18,19)10-3-4-11(13)12(5-10)15(16)17/h3-5,8-9H,6-7H2,1-2H3
InChIKeyYLSRWGKUQNYHAS-UHFFFAOYSA-N
XLogP2.05
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine (CID 43544676) is 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine is CC1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)CO1.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
The InChIKey is YLSRWGKUQNYHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-8-7-20-9(2)6-14(8)21(18,19)10-3-4-11(13)12(5-10)15(16)17/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine?
4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine has a molecular weight of 334.78 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine is sourced from PubChem (CID 43544676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).