1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide

C18H19ClN4O5S — CID 4847604

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)nc1
InChIInChI=1S/C18H19ClN4O5S/c1-12-2-5-17(20-11-12)21-18(24)13-6-8-22(9-7-13)29(27,28)16-10-14(23(25)26)3-4-15(16)19/h2-5,10-11,13H,6-9H2,1H3,(H,20,21,24)
InChIKeyPWMBVNXGOMXSFR-UHFFFAOYSA-N
MW438.89 g/mol
LogP2.99
Rot. Bonds5

About 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide

1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 4847604) has the molecular formula C18H19ClN4O5S and a molecular weight of 438.89 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
PubChem CID4847604
Molecular FormulaC18H19ClN4O5S
Molecular Weight438.89 g/mol
Exact Mass438.08
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)nc1
InChIInChI=1S/C18H19ClN4O5S/c1-12-2-5-17(20-11-12)21-18(24)13-6-8-22(9-7-13)29(27,28)16-10-14(23(25)26)3-4-15(16)19/h2-5,10-11,13H,6-9H2,1H3,(H,20,21,24)
InChIKeyPWMBVNXGOMXSFR-UHFFFAOYSA-N
XLogP2.99
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide (CID 4847604) is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)nc1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide?
The InChIKey is PWMBVNXGOMXSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O5S/c1-12-2-5-17(20-11-12)21-18(24)13-6-8-22(9-7-13)29(27,28)16-10-14(23(25)26)3-4-15(16)19/h2-5,10-11,13H,6-9H2,1H3,(H,20,21,24).
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide?
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 438.89 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 4847604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).