[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone

C19H18N4O5S2 — CID 25320393

IUPAC[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)sc2c1
InChIInChI=1S/C19H18N4O5S2/c1-30(27,28)13-6-7-15-17(12-13)29-19(20-15)22-10-8-21(9-11-22)18(24)14-4-2-3-5-16(14)23(25)26/h2-7,12H,8-11H2,1H3
InChIKeyQQUFNSYPICPHDL-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.57
Rot. Bonds4

About [4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone

[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 25320393) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is [4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID25320393
Molecular FormulaC19H18N4O5S2
Molecular Weight446.51 g/mol
Exact Mass446.07
IUPAC Name[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)sc2c1
InChIInChI=1S/C19H18N4O5S2/c1-30(27,28)13-6-7-15-17(12-13)29-19(20-15)22-10-8-21(9-11-22)18(24)14-4-2-3-5-16(14)23(25)26/h2-7,12H,8-11H2,1H3
InChIKeyQQUFNSYPICPHDL-UHFFFAOYSA-N
XLogP2.57
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.57
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-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320245
(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18589713
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746
(2,5-dimethoxyphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16848869
(2-iodophenyl)-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115763
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 7292611
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 41115595
2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one
CID 166625825
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 43982621
4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941444

Frequently Asked Questions

What is the IUPAC name of [4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone (CID 25320393) is [4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone is CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)sc2c1.
What is the InChIKey of [4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is QQUFNSYPICPHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-30(27,28)13-6-7-15-17(12-13)29-19(20-15)22-10-8-21(9-11-22)18(24)14-4-2-3-5-16(14)23(25)26/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 446.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 25320393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).