3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide

C18H14F2N4O2S — CID 145039578

IUPAC3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SNc2ncccn2)cc1)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H14F2N4O2S/c19-17(20)26-14-4-1-3-12(11-14)16(25)23-13-5-7-15(8-6-13)27-24-18-21-9-2-10-22-18/h1-11,17H,(H,23,25)(H,21,22,24)
InChIKeyMVHSBBKPYGPSNH-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.45
Rot. Bonds7

About 3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide

3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide (PubChem CID 145039578) has the molecular formula C18H14F2N4O2S and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide
PubChem CID145039578
Molecular FormulaC18H14F2N4O2S
Molecular Weight388.40 g/mol
Exact Mass388.08
IUPAC Name3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SNc2ncccn2)cc1)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H14F2N4O2S/c19-17(20)26-14-4-1-3-12(11-14)16(25)23-13-5-7-15(8-6-13)27-24-18-21-9-2-10-22-18/h1-11,17H,(H,23,25)(H,21,22,24)
InChIKeyMVHSBBKPYGPSNH-UHFFFAOYSA-N
XLogP4.45
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide?
The IUPAC name of 3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide (CID 145039578) is 3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide is O=C(Nc1ccc(SNc2ncccn2)cc1)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide?
The InChIKey is MVHSBBKPYGPSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2S/c19-17(20)26-14-4-1-3-12(11-14)16(25)23-13-5-7-15(8-6-13)27-24-18-21-9-2-10-22-18/h1-11,17H,(H,23,25)(H,21,22,24).
What are the key properties of 3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide?
3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide has a molecular weight of 388.40 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide is sourced from PubChem (CID 145039578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).