4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine

C21H21N3O6S2 — CID 4804833

IUPAC4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine
SMILESCc1ccc(-c2nc(COc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C21H21N3O6S2/c1-15-2-4-16(5-3-15)21-22-17(14-31-21)13-30-20-7-6-18(12-19(20)24(25)26)32(27,28)23-8-10-29-11-9-23/h2-7,12,14H,8-11,13H2,1H3
InChIKeyOMFVJWNTAKRDNR-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.63
Rot. Bonds7

About 4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine

4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine (PubChem CID 4804833) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine
PubChem CID4804833
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC Name4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine
SMILESCc1ccc(-c2nc(COc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C21H21N3O6S2/c1-15-2-4-16(5-3-15)21-22-17(14-31-21)13-30-20-7-6-18(12-19(20)24(25)26)32(27,28)23-8-10-29-11-9-23/h2-7,12,14H,8-11,13H2,1H3
InChIKeyOMFVJWNTAKRDNR-UHFFFAOYSA-N
XLogP3.63
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole
CID 4825301
4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804832
4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804834
4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 4261071
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
4-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 71905324
4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
CID 7290604
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2386671
2-(4-fluorophenyl)-4-[(4-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole
CID 8537624
4-[4-(cyclohexylmethoxy)-3-nitrophenyl]sulfonylmorpholine
CID 7229733
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 24656779

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine (CID 4804833) is 4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine is Cc1ccc(-c2nc(COc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])cs2)cc1.
What is the InChIKey of 4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine?
The InChIKey is OMFVJWNTAKRDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-15-2-4-16(5-3-15)21-22-17(14-31-21)13-30-20-7-6-18(12-19(20)24(25)26)32(27,28)23-8-10-29-11-9-23/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine?
4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine has a molecular weight of 475.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 4804833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).