N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide

C19H27FN6O2S — CID 11539061

IUPACN-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(Nc2cc(N(C)CC3CCNCC3)ncn2)c(F)c1
InChIInChI=1S/C19H27FN6O2S/c1-3-24-29(27,28)15-4-5-17(16(20)10-15)25-18-11-19(23-13-22-18)26(2)12-14-6-8-21-9-7-14/h4-5,10-11,13-14,21,24H,3,6-9,12H2,1-2H3,(H,22,23,25)
InChIKeyVRZWPBLNAYLXAS-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.09
Rot. Bonds8

About N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide

N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 11539061) has the molecular formula C19H27FN6O2S and a molecular weight of 422.53 g/mol. Its IUPAC name is N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID11539061
Molecular FormulaC19H27FN6O2S
Molecular Weight422.53 g/mol
Exact Mass422.19
IUPAC NameN-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(Nc2cc(N(C)CC3CCNCC3)ncn2)c(F)c1
InChIInChI=1S/C19H27FN6O2S/c1-3-24-29(27,28)15-4-5-17(16(20)10-15)25-18-11-19(23-13-22-18)26(2)12-14-6-8-21-9-7-14/h4-5,10-11,13-14,21,24H,3,6-9,12H2,1-2H3,(H,22,23,25)
InChIKeyVRZWPBLNAYLXAS-UHFFFAOYSA-N
XLogP2.09
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 11539061) is N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide is CCNS(=O)(=O)c1ccc(Nc2cc(N(C)CC3CCNCC3)ncn2)c(F)c1.
What is the InChIKey of N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is VRZWPBLNAYLXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6O2S/c1-3-24-29(27,28)15-4-5-17(16(20)10-15)25-18-11-19(23-13-22-18)26(2)12-14-6-8-21-9-7-14/h4-5,10-11,13-14,21,24H,3,6-9,12H2,1-2H3,(H,22,23,25).
What are the key properties of N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 422.53 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11539061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).