N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide

C16H16F2N4O4S — CID 126506963

IUPACN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cn1)c1ccccc1
InChIInChI=1S/C16H16F2N4O4S/c1-27(25,26)22(13-5-3-2-4-6-13)10-12-8-7-11(9-19-12)15(23)20-21-16(24)14(17)18/h2-9,14H,10H2,1H3,(H,20,23)(H,21,24)
InChIKeyCDGSBQDRNXJWPL-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.07
Rot. Bonds6

About N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide

N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide (PubChem CID 126506963) has the molecular formula C16H16F2N4O4S and a molecular weight of 398.39 g/mol. Its IUPAC name is N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide
PubChem CID126506963
Molecular FormulaC16H16F2N4O4S
Molecular Weight398.39 g/mol
Exact Mass398.09
IUPAC NameN-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cn1)c1ccccc1
InChIInChI=1S/C16H16F2N4O4S/c1-27(25,26)22(13-5-3-2-4-6-13)10-12-8-7-11(9-19-12)15(23)20-21-16(24)14(17)18/h2-9,14H,10H2,1H3,(H,20,23)(H,21,24)
InChIKeyCDGSBQDRNXJWPL-UHFFFAOYSA-N
XLogP1.07
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide?
The IUPAC name of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide (CID 126506963) is N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide.
What is the SMILES notation for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide?
The canonical SMILES for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide is CS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cn1)c1ccccc1.
What is the InChIKey of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide?
The InChIKey is CDGSBQDRNXJWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O4S/c1-27(25,26)22(13-5-3-2-4-6-13)10-12-8-7-11(9-19-12)15(23)20-21-16(24)14(17)18/h2-9,14H,10H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide?
N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide has a molecular weight of 398.39 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-phenylmethanesulfonamide is sourced from PubChem (CID 126506963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).