1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide

C14H12ClFN4O2S — CID 58956313

IUPAC1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide
SMILESC#CCNS(=O)(=O)Cc1ccc(Nc2nc(Cl)ncc2F)cc1
InChIInChI=1S/C14H12ClFN4O2S/c1-2-7-18-23(21,22)9-10-3-5-11(6-4-10)19-13-12(16)8-17-14(15)20-13/h1,3-6,8,18H,7,9H2,(H,17,19,20)
InChIKeyOGNKLRAVTPUTKT-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.07
Rot. Bonds6

About 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide

1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide (PubChem CID 58956313) has the molecular formula C14H12ClFN4O2S and a molecular weight of 354.79 g/mol. Its IUPAC name is 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide
PubChem CID58956313
Molecular FormulaC14H12ClFN4O2S
Molecular Weight354.79 g/mol
Exact Mass354.04
IUPAC Name1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide
SMILESC#CCNS(=O)(=O)Cc1ccc(Nc2nc(Cl)ncc2F)cc1
InChIInChI=1S/C14H12ClFN4O2S/c1-2-7-18-23(21,22)9-10-3-5-11(6-4-10)19-13-12(16)8-17-14(15)20-13/h1,3-6,8,18H,7,9H2,(H,17,19,20)
InChIKeyOGNKLRAVTPUTKT-UHFFFAOYSA-N
XLogP2.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide?
The IUPAC name of 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide (CID 58956313) is 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide.
What is the SMILES notation for 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide?
The canonical SMILES for 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide is C#CCNS(=O)(=O)Cc1ccc(Nc2nc(Cl)ncc2F)cc1.
What is the InChIKey of 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide?
The InChIKey is OGNKLRAVTPUTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O2S/c1-2-7-18-23(21,22)9-10-3-5-11(6-4-10)19-13-12(16)8-17-14(15)20-13/h1,3-6,8,18H,7,9H2,(H,17,19,20).
What are the key properties of 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide?
1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide has a molecular weight of 354.79 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 58956313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).