5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide

C16H15BrClFN2O3S — CID 95579014

IUPAC5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1)c1cc(Br)cnc1Cl
InChIInChI=1S/C16H15BrClFN2O3S/c17-11-8-14(16(18)20-9-11)25(22,23)21-15(13-2-1-7-24-13)10-3-5-12(19)6-4-10/h3-6,8-9,13,15,21H,1-2,7H2/t13-,15+/m0/s1
InChIKeyKGCPYSYJSKYVSR-DZGCQCFKSA-N
MW449.73 g/mol
LogP3.84
Rot. Bonds5

About 5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide

5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide (PubChem CID 95579014) has the molecular formula C16H15BrClFN2O3S and a molecular weight of 449.73 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
PubChem CID95579014
Molecular FormulaC16H15BrClFN2O3S
Molecular Weight449.73 g/mol
Exact Mass447.97
IUPAC Name5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1)c1cc(Br)cnc1Cl
InChIInChI=1S/C16H15BrClFN2O3S/c17-11-8-14(16(18)20-9-11)25(22,23)21-15(13-2-1-7-24-13)10-3-5-12(19)6-4-10/h3-6,8-9,13,15,21H,1-2,7H2/t13-,15+/m0/s1
InChIKeyKGCPYSYJSKYVSR-DZGCQCFKSA-N
XLogP3.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.73
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide (CID 95579014) is 5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide is O=S(=O)(N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1)c1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide?
The InChIKey is KGCPYSYJSKYVSR-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H15BrClFN2O3S/c17-11-8-14(16(18)20-9-11)25(22,23)21-15(13-2-1-7-24-13)10-3-5-12(19)6-4-10/h3-6,8-9,13,15,21H,1-2,7H2/t13-,15+/m0/s1.
What are the key properties of 5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide?
5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide has a molecular weight of 449.73 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 95579014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).