4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide

C21H22N4O5S2 — CID 16850523

IUPAC4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C21H22N4O5S2/c1-2-15-5-3-4-12-24(15)32(29,30)17-9-6-14(7-10-17)20(26)23-21-22-18-13-16(25(27)28)8-11-19(18)31-21/h6-11,13,15H,2-5,12H2,1H3,(H,22,23,26)
InChIKeyZXWZWZQDTHOSFX-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.41
Rot. Bonds6

About 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16850523) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID16850523
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Name4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C21H22N4O5S2/c1-2-15-5-3-4-12-24(15)32(29,30)17-9-6-14(7-10-17)20(26)23-21-22-18-13-16(25(27)28)8-11-19(18)31-21/h6-11,13,15H,2-5,12H2,1H3,(H,22,23,26)
InChIKeyZXWZWZQDTHOSFX-UHFFFAOYSA-N
XLogP4.41
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
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

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 16823108
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16825438
N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide
CID 7381709
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 16825437
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5055376
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 4616707
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
4-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 92693382
N-(1,3-benzothiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40616224
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 4186489
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4616708
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (CID 16850523) is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is ZXWZWZQDTHOSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-2-15-5-3-4-12-24(15)32(29,30)17-9-6-14(7-10-17)20(26)23-21-22-18-13-16(25(27)28)8-11-19(18)31-21/h6-11,13,15H,2-5,12H2,1H3,(H,22,23,26).
What are the key properties of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 474.56 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16850523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).