4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine

C17H15N3O5S3 — CID 5136024

IUPAC4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1nc2ccccc2s1
InChIInChI=1S/C17H15N3O5S3/c21-20(22)14-11-12(28(23,24)19-7-9-25-10-8-19)5-6-16(14)27-17-18-13-3-1-2-4-15(13)26-17/h1-6,11H,7-10H2
InChIKeyXPVVGRWCHYFJDC-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.38
Rot. Bonds5

About 4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine

4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine (PubChem CID 5136024) has the molecular formula C17H15N3O5S3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
PubChem CID5136024
Molecular FormulaC17H15N3O5S3
Molecular Weight437.52 g/mol
Exact Mass437.02
IUPAC Name4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1nc2ccccc2s1
InChIInChI=1S/C17H15N3O5S3/c21-20(22)14-11-12(28(23,24)19-7-9-25-10-8-19)5-6-16(14)27-17-18-13-3-1-2-4-15(13)26-17/h1-6,11H,7-10H2
InChIKeyXPVVGRWCHYFJDC-UHFFFAOYSA-N
XLogP3.38
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.38
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

4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine
CID 4814430
4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 4967325
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
CID 847943
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823436
2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide
CID 46673177
2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32679603
4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 24653612
2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
CID 3314152
(1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine
CID 98384382
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine (CID 5136024) is 4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1nc2ccccc2s1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine?
The InChIKey is XPVVGRWCHYFJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S3/c21-20(22)14-11-12(28(23,24)19-7-9-25-10-8-19)5-6-16(14)27-17-18-13-3-1-2-4-15(13)26-17/h1-6,11H,7-10H2.
What are the key properties of 4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine?
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine has a molecular weight of 437.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 5136024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).