1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

C20H19ClN4O5S2 — CID 16861904

IUPAC1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19ClN4O5S2/c1-23-17-9-6-15(25(27)28)11-18(17)31-20(23)22-19(26)13-3-2-10-24(12-13)32(29,30)16-7-4-14(21)5-8-16/h4-9,11,13H,2-3,10,12H2,1H3/b22-20-
InChIKeyYAAMESGLUYSOOB-XDOYNYLZSA-N
MW494.98 g/mol
LogP3.33
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (PubChem CID 16861904) has the molecular formula C20H19ClN4O5S2 and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
PubChem CID16861904
Molecular FormulaC20H19ClN4O5S2
Molecular Weight494.98 g/mol
Exact Mass494.05
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19ClN4O5S2/c1-23-17-9-6-15(25(27)28)11-18(17)31-20(23)22-19(26)13-3-2-10-24(12-13)32(29,30)16-7-4-14(21)5-8-16/h4-9,11,13H,2-3,10,12H2,1H3/b22-20-
InChIKeyYAAMESGLUYSOOB-XDOYNYLZSA-N
XLogP3.33
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.33
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-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861910
1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861954
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863152
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2057537
1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861661
1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862406
1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861967
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863046
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862276
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
1-(benzenesulfonyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862347
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073072

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (CID 16861904) is 1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The InChIKey is YAAMESGLUYSOOB-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN4O5S2/c1-23-17-9-6-15(25(27)28)11-18(17)31-20(23)22-19(26)13-3-2-10-24(12-13)32(29,30)16-7-4-14(21)5-8-16/h4-9,11,13H,2-3,10,12H2,1H3/b22-20-.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is sourced from PubChem (CID 16861904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).