1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

C21H22N4O5S2 — CID 16861954

IUPAC1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H22N4O5S2/c1-2-24-18-11-10-16(25(27)28)13-19(18)31-21(24)22-20(26)15-7-6-12-23(14-15)32(29,30)17-8-4-3-5-9-17/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3/b22-21-
InChIKeyVNOQJGUMCWWTJN-DQRAZIAOSA-N
MW474.56 g/mol
LogP3.16
Rot. Bonds5

About 1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (PubChem CID 16861954) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
PubChem CID16861954
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Name1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H22N4O5S2/c1-2-24-18-11-10-16(25(27)28)13-19(18)31-21(24)22-20(26)15-7-6-12-23(14-15)32(29,30)17-8-4-3-5-9-17/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3/b22-21-
InChIKeyVNOQJGUMCWWTJN-DQRAZIAOSA-N
XLogP3.16
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(benzenesulfonyl)-N-(3-ethyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862376
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863152
1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861904
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863081
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
1-(benzenesulfonyl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862292
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862276
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863063
methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16862284
1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862231
methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862145
1-(benzenesulfonyl)-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862179

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (CID 16861954) is 1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The InChIKey is VNOQJGUMCWWTJN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-2-24-18-11-10-16(25(27)28)13-19(18)31-21(24)22-20(26)15-7-6-12-23(14-15)32(29,30)17-8-4-3-5-9-17/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3/b22-21-.
What are the key properties of 1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is sourced from PubChem (CID 16861954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).