N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide

C15H16ClF2N3O2S — CID 59418530

IUPACN-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(CNc2ccc(Cl)nc2)c1F
InChIInChI=1S/C15H16ClF2N3O2S/c1-2-7-24(22,23)21-13-5-4-12(17)11(15(13)18)9-19-10-3-6-14(16)20-8-10/h3-6,8,19,21H,2,7,9H2,1H3
InChIKeyGIOLHNXNWQMKCG-UHFFFAOYSA-N
MW375.83 g/mol
LogP3.78
Rot. Bonds7

About N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 59418530) has the molecular formula C15H16ClF2N3O2S and a molecular weight of 375.83 g/mol. Its IUPAC name is N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID59418530
Molecular FormulaC15H16ClF2N3O2S
Molecular Weight375.83 g/mol
Exact Mass375.06
IUPAC NameN-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(CNc2ccc(Cl)nc2)c1F
InChIInChI=1S/C15H16ClF2N3O2S/c1-2-7-24(22,23)21-13-5-4-12(17)11(15(13)18)9-19-10-3-6-14(16)20-8-10/h3-6,8,19,21H,2,7,9H2,1H3
InChIKeyGIOLHNXNWQMKCG-UHFFFAOYSA-N
XLogP3.78
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.78
H-Bond Donors ≤ 52
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 N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 59418530) is N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(CNc2ccc(Cl)nc2)c1F.
What is the InChIKey of N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is GIOLHNXNWQMKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N3O2S/c1-2-7-24(22,23)21-13-5-4-12(17)11(15(13)18)9-19-10-3-6-14(16)20-8-10/h3-6,8,19,21H,2,7,9H2,1H3.
What are the key properties of N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 375.83 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(6-chloro-3-pyridinyl)amino]methyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 59418530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).