2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole

C18H17N3O4S2 — CID 3223487

IUPAC2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C18H17N3O4S2/c22-21(23)14-4-3-5-15(12-14)27(24,25)20-10-8-13(9-11-20)18-19-16-6-1-2-7-17(16)26-18/h1-7,12-13H,8-11H2
InChIKeyURAMYJDYYHYJJG-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.77
Rot. Bonds4

About 2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole

2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole (PubChem CID 3223487) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
PubChem CID3223487
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C18H17N3O4S2/c22-21(23)14-4-3-5-15(12-14)27(24,25)20-10-8-13(9-11-20)18-19-16-6-1-2-7-17(16)26-18/h1-7,12-13H,8-11H2
InChIKeyURAMYJDYYHYJJG-UHFFFAOYSA-N
XLogP3.77
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.77
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

2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 26943990
2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 35306084
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223527
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 26528760
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole (CID 3223487) is 2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The InChIKey is URAMYJDYYHYJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c22-21(23)14-4-3-5-15(12-14)27(24,25)20-10-8-13(9-11-20)18-19-16-6-1-2-7-17(16)26-18/h1-7,12-13H,8-11H2.
What are the key properties of 2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole has a molecular weight of 403.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 3223487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).