N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide

C14H14ClFN4O3S — CID 171491337

IUPACN-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1cc2c(cc1Nc1nc(Cl)ncc1F)OCC2)S(C)(=O)=O
InChIInChI=1S/C14H14ClFN4O3S/c1-20(24(2,21)22)11-5-8-3-4-23-12(8)6-10(11)18-13-9(16)7-17-14(15)19-13/h5-7H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyFRYKCCWWPOUZJN-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.34
Rot. Bonds4

About N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide

N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide (PubChem CID 171491337) has the molecular formula C14H14ClFN4O3S and a molecular weight of 372.81 g/mol. Its IUPAC name is N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
PubChem CID171491337
Molecular FormulaC14H14ClFN4O3S
Molecular Weight372.81 g/mol
Exact Mass372.05
IUPAC NameN-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
SMILESCN(c1cc2c(cc1Nc1nc(Cl)ncc1F)OCC2)S(C)(=O)=O
InChIInChI=1S/C14H14ClFN4O3S/c1-20(24(2,21)22)11-5-8-3-4-23-12(8)6-10(11)18-13-9(16)7-17-14(15)19-13/h5-7H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyFRYKCCWWPOUZJN-UHFFFAOYSA-N
XLogP2.34
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide (CID 171491337) is N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide is CN(c1cc2c(cc1Nc1nc(Cl)ncc1F)OCC2)S(C)(=O)=O.
What is the InChIKey of N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide?
The InChIKey is FRYKCCWWPOUZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O3S/c1-20(24(2,21)22)11-5-8-3-4-23-12(8)6-10(11)18-13-9(16)7-17-14(15)19-13/h5-7H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide?
N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide has a molecular weight of 372.81 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 171491337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).