1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide

C16H16BrN3O5S2 — CID 43025510

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C16H16BrN3O5S2/c17-14-5-6-15(26-14)27(24,25)19-9-7-11(8-10-19)16(21)18-12-1-3-13(4-2-12)20(22)23/h1-6,11H,7-10H2,(H,18,21)
InChIKeyDIHJQNZUZGOCBA-UHFFFAOYSA-N
MW474.36 g/mol
LogP3.46
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide

1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide (PubChem CID 43025510) has the molecular formula C16H16BrN3O5S2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
PubChem CID43025510
Molecular FormulaC16H16BrN3O5S2
Molecular Weight474.36 g/mol
Exact Mass472.97
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C16H16BrN3O5S2/c17-14-5-6-15(26-14)27(24,25)19-9-7-11(8-10-19)16(21)18-12-1-3-13(4-2-12)20(22)23/h1-6,11H,7-10H2,(H,18,21)
InChIKeyDIHJQNZUZGOCBA-UHFFFAOYSA-N
XLogP3.46
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
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

N-(4-bromophenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 3640172
N-(4-acetylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 42999460
1-(5-bromothiophen-2-yl)sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 15989573
N-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 16803661
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 16935132
N-(4-acetamidophenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24629349
1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 4247907
1-(5-bromothiophen-2-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 51143852
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 26264234
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
1-(5-bromothiophen-2-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 112760979
N-(4-bromophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810583

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide (CID 43025510) is 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is DIHJQNZUZGOCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O5S2/c17-14-5-6-15(26-14)27(24,25)19-9-7-11(8-10-19)16(21)18-12-1-3-13(4-2-12)20(22)23/h1-6,11H,7-10H2,(H,18,21).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide?
1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 474.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 43025510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).