1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide

C13H18N6O2S — CID 164633024

IUPAC1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@H]2CCCN2c2ncccn2)cn1
InChIInChI=1S/C13H18N6O2S/c1-18-10-12(9-16-18)22(20,21)17-8-11-4-2-7-19(11)13-14-5-3-6-15-13/h3,5-6,9-11,17H,2,4,7-8H2,1H3/t11-/m1/s1
InChIKeyCNMJEYOBQWUFFY-LLVKDONJSA-N
MW322.39 g/mol
LogP0.16
Rot. Bonds5

About 1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide

1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide (PubChem CID 164633024) has the molecular formula C13H18N6O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide
PubChem CID164633024
Molecular FormulaC13H18N6O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC Name1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@H]2CCCN2c2ncccn2)cn1
InChIInChI=1S/C13H18N6O2S/c1-18-10-12(9-16-18)22(20,21)17-8-11-4-2-7-19(11)13-14-5-3-6-15-13/h3,5-6,9-11,17H,2,4,7-8H2,1H3/t11-/m1/s1
InChIKeyCNMJEYOBQWUFFY-LLVKDONJSA-N
XLogP0.16
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide (CID 164633024) is 1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NC[C@H]2CCCN2c2ncccn2)cn1.
What is the InChIKey of 1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide?
The InChIKey is CNMJEYOBQWUFFY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N6O2S/c1-18-10-12(9-16-18)22(20,21)17-8-11-4-2-7-19(11)13-14-5-3-6-15-13/h3,5-6,9-11,17H,2,4,7-8H2,1H3/t11-/m1/s1.
What are the key properties of 1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide?
1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide has a molecular weight of 322.39 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[(2R)-1-pyrimidin-2-ylpyrrolidin-2-yl]methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 164633024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).