N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide

C19H16F2N4O3S — CID 130431457

IUPACN-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccc(F)cc2F)cc1)c1cncnc1
InChIInChI=1S/C19H16F2N4O3S/c20-16-5-6-18(17(21)7-16)29(27,28)25-9-14-3-1-13(2-4-14)8-24-19(26)15-10-22-12-23-11-15/h1-7,10-12,25H,8-9H2,(H,24,26)
InChIKeyHLTWLUMGQHBDCU-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.16
Rot. Bonds7

About N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide

N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 130431457) has the molecular formula C19H16F2N4O3S and a molecular weight of 418.43 g/mol. Its IUPAC name is N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID130431457
Molecular FormulaC19H16F2N4O3S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC NameN-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccc(F)cc2F)cc1)c1cncnc1
InChIInChI=1S/C19H16F2N4O3S/c20-16-5-6-18(17(21)7-16)29(27,28)25-9-14-3-1-13(2-4-14)8-24-19(26)15-10-22-12-23-11-15/h1-7,10-12,25H,8-9H2,(H,24,26)
InChIKeyHLTWLUMGQHBDCU-UHFFFAOYSA-N
XLogP2.16
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (CID 130431457) is N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(CNS(=O)(=O)c2ccc(F)cc2F)cc1)c1cncnc1.
What is the InChIKey of N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is HLTWLUMGQHBDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3S/c20-16-5-6-18(17(21)7-16)29(27,28)25-9-14-3-1-13(2-4-14)8-24-19(26)15-10-22-12-23-11-15/h1-7,10-12,25H,8-9H2,(H,24,26).
What are the key properties of N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 418.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 130431457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).