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

C19H19N3O4S2 — CID 35306084

IUPAC2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H19N3O4S2/c1-13-16(22(23)24)6-4-8-18(13)28(25,26)21-11-9-14(10-12-21)19-20-15-5-2-3-7-17(15)27-19/h2-8,14H,9-12H2,1H3
InChIKeyZZUIDFXGZWJNIJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.08
Rot. Bonds4

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

2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole (PubChem CID 35306084) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
PubChem CID35306084
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H19N3O4S2/c1-13-16(22(23)24)6-4-8-18(13)28(25,26)21-11-9-14(10-12-21)19-20-15-5-2-3-7-17(15)27-19/h2-8,14H,9-12H2,1H3
InChIKeyZZUIDFXGZWJNIJ-UHFFFAOYSA-N
XLogP4.08
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.08
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-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
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-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole (CID 35306084) is 2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
The InChIKey is ZZUIDFXGZWJNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-13-16(22(23)24)6-4-8-18(13)28(25,26)21-11-9-14(10-12-21)19-20-15-5-2-3-7-17(15)27-19/h2-8,14H,9-12H2,1H3.
What are the key properties of 2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole?
2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole has a molecular weight of 417.51 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 35306084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).