3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide

C18H19N5O3S2 — CID 164925913

IUPAC3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3)nc2)n1
InChIInChI=1S/C18H19N5O3S2/c1-27-18-22-10-14(11-24)17(23-18)21-9-12-5-6-16(20-8-12)13-3-2-4-15(7-13)28(19,25)26/h2-8,10,24H,9,11H2,1H3,(H2,19,25,26)(H,21,22,23)
InChIKeyPTEZBHLMSJOTPB-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.01
Rot. Bonds7

About 3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide

3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 164925913) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide
PubChem CID164925913
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3)nc2)n1
InChIInChI=1S/C18H19N5O3S2/c1-27-18-22-10-14(11-24)17(23-18)21-9-12-5-6-16(20-8-12)13-3-2-4-15(7-13)28(19,25)26/h2-8,10,24H,9,11H2,1H3,(H2,19,25,26)(H,21,22,23)
InChIKeyPTEZBHLMSJOTPB-UHFFFAOYSA-N
XLogP2.01
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide (CID 164925913) is 3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide is CSc1ncc(CO)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3)nc2)n1.
What is the InChIKey of 3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is PTEZBHLMSJOTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-27-18-22-10-14(11-24)17(23-18)21-9-12-5-6-16(20-8-12)13-3-2-4-15(7-13)28(19,25)26/h2-8,10,24H,9,11H2,1H3,(H2,19,25,26)(H,21,22,23).
What are the key properties of 3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide?
3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 417.52 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 164925913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).