4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine

C17H17ClN2O6S — CID 4804834

IUPAC4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O6S/c18-14-3-1-2-13(10-14)12-26-17-5-4-15(11-16(17)20(21)22)27(23,24)19-6-8-25-9-7-19/h1-5,10-11H,6-9,12H2
InChIKeyIKRSBSVAEKFAPK-UHFFFAOYSA-N
MW412.85 g/mol
LogP2.85
Rot. Bonds6

About 4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine

4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine (PubChem CID 4804834) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is 4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
PubChem CID4804834
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Name4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O6S/c18-14-3-1-2-13(10-14)12-26-17-5-4-15(11-16(17)20(21)22)27(23,24)19-6-8-25-9-7-19/h1-5,10-11H,6-9,12H2
InChIKeyIKRSBSVAEKFAPK-UHFFFAOYSA-N
XLogP2.85
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 71905324
4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
CID 7290604
4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804832
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3941390
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
4-[4-(cyclohexylmethoxy)-3-nitrophenyl]sulfonylmorpholine
CID 7229733
4-[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]sulfonylmorpholine
CID 9354119
4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804833
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3944903
4-[4-(3-iodophenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 71903877

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine (CID 4804834) is 4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of 4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
The InChIKey is IKRSBSVAEKFAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c18-14-3-1-2-13(10-14)12-26-17-5-4-15(11-16(17)20(21)22)27(23,24)19-6-8-25-9-7-19/h1-5,10-11H,6-9,12H2.
What are the key properties of 4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine has a molecular weight of 412.85 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 4804834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).