4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C29H30FN5O3S — CID 69135836

IUPAC4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCN1CCC(COc2ccc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4)ncn3)cc2)CC1
InChIInChI=1S/C29H30FN5O3S/c1-35-16-14-21(15-17-35)19-38-26-10-2-22(3-11-26)28-18-29(32-20-31-28)33-24-6-8-25(9-7-24)34-39(36,37)27-12-4-23(30)5-13-27/h2-13,18,20-21,34H,14-17,19H2,1H3,(H,31,32,33)
InChIKeyLIZCKCWECHCVET-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.55
Rot. Bonds9

About 4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69135836) has the molecular formula C29H30FN5O3S and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69135836
Molecular FormulaC29H30FN5O3S
Molecular Weight547.66 g/mol
Exact Mass547.21
IUPAC Name4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCN1CCC(COc2ccc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4)ncn3)cc2)CC1
InChIInChI=1S/C29H30FN5O3S/c1-35-16-14-21(15-17-35)19-38-26-10-2-22(3-11-26)28-18-29(32-20-31-28)33-24-6-8-25(9-7-24)34-39(36,37)27-12-4-23(30)5-13-27/h2-13,18,20-21,34H,14-17,19H2,1H3,(H,31,32,33)
InChIKeyLIZCKCWECHCVET-UHFFFAOYSA-N
XLogP5.55
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69135836) is 4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CN1CCC(COc2ccc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4)ncn3)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is LIZCKCWECHCVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3S/c1-35-16-14-21(15-17-35)19-38-26-10-2-22(3-11-26)28-18-29(32-20-31-28)33-24-6-8-25(9-7-24)34-39(36,37)27-12-4-23(30)5-13-27/h2-13,18,20-21,34H,14-17,19H2,1H3,(H,31,32,33).
What are the key properties of 4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 547.66 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69135836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).