1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide

C18H18ClN3O5S — CID 3473322

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C18H18ClN3O5S/c19-16-7-6-15(22(24)25)12-17(16)28(26,27)21-10-8-13(9-11-21)18(23)20-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,20,23)
InChIKeyOQZPSAFLEXRPMJ-UHFFFAOYSA-N
MW423.88 g/mol
LogP3.29
Rot. Bonds5

About 1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide

1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide (PubChem CID 3473322) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
PubChem CID3473322
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C18H18ClN3O5S/c19-16-7-6-15(22(24)25)12-17(16)28(26,27)21-10-8-13(9-11-21)18(23)20-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,20,23)
InChIKeyOQZPSAFLEXRPMJ-UHFFFAOYSA-N
XLogP3.29
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide (CID 3473322) is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide?
The InChIKey is OQZPSAFLEXRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/c19-16-7-6-15(22(24)25)12-17(16)28(26,27)21-10-8-13(9-11-21)18(23)20-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,20,23).
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide?
1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide has a molecular weight of 423.88 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 3473322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).