2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide

C17H19ClN4O3S — CID 1087180

IUPAC2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1
InChIInChI=1S/C17H19ClN4O3S/c1-26(24,25)22-11-9-21(10-12-22)14-6-4-13(5-7-14)20-17(23)15-3-2-8-19-16(15)18/h2-8H,9-12H2,1H3,(H,20,23)
InChIKeyRFLLZKWOTFVTNQ-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.07
Rot. Bonds4

About 2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide

2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (PubChem CID 1087180) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
PubChem CID1087180
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1
InChIInChI=1S/C17H19ClN4O3S/c1-26(24,25)22-11-9-21(10-12-22)14-6-4-13(5-7-14)20-17(23)15-3-2-8-19-16(15)18/h2-8H,9-12H2,1H3,(H,20,23)
InChIKeyRFLLZKWOTFVTNQ-UHFFFAOYSA-N
XLogP2.07
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (CID 1087180) is 2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is RFLLZKWOTFVTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-26(24,25)22-11-9-21(10-12-22)14-6-4-13(5-7-14)20-17(23)15-3-2-8-19-16(15)18/h2-8H,9-12H2,1H3,(H,20,23).
What are the key properties of 2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?
2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 1087180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).