4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide

C17H24N6O2S — CID 141132581

IUPAC4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCN(CC1CCNCC1)c1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIInChI=1S/C17H24N6O2S/c1-23(11-13-6-8-19-9-7-13)17-10-16(20-12-21-17)22-14-2-4-15(5-3-14)26(18,24)25/h2-5,10,12-13,19H,6-9,11H2,1H3,(H2,18,24,25)(H,20,21,22)
InChIKeyORNQKPMVUWIOEJ-UHFFFAOYSA-N
MW376.49 g/mol
LogP1.30
Rot. Bonds6

About 4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide

4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 141132581) has the molecular formula C17H24N6O2S and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID141132581
Molecular FormulaC17H24N6O2S
Molecular Weight376.49 g/mol
Exact Mass376.17
IUPAC Name4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCN(CC1CCNCC1)c1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIInChI=1S/C17H24N6O2S/c1-23(11-13-6-8-19-9-7-13)17-10-16(20-12-21-17)22-14-2-4-15(5-3-14)26(18,24)25/h2-5,10,12-13,19H,6-9,11H2,1H3,(H2,18,24,25)(H,20,21,22)
InChIKeyORNQKPMVUWIOEJ-UHFFFAOYSA-N
XLogP1.30
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 141132581) is 4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide is CN(CC1CCNCC1)c1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1.
What is the InChIKey of 4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is ORNQKPMVUWIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2S/c1-23(11-13-6-8-19-9-7-13)17-10-16(20-12-21-17)22-14-2-4-15(5-3-14)26(18,24)25/h2-5,10,12-13,19H,6-9,11H2,1H3,(H2,18,24,25)(H,20,21,22).
What are the key properties of 4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide?
4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 376.49 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 141132581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).