N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide

C16H25N7O2S — CID 91923155

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cn1
InChIInChI=1S/C16H25N7O2S/c1-4-23-11-14(8-19-23)26(24,25)20-15-12-22(10-13(15)9-21(2)3)16-17-6-5-7-18-16/h5-8,11,13,15,20H,4,9-10,12H2,1-3H3/t13-,15-/m1/s1
InChIKeyISHUUXFBFLSADG-UKRRQHHQSA-N
MW379.49 g/mol
LogP0.04
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide (PubChem CID 91923155) has the molecular formula C16H25N7O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide
PubChem CID91923155
Molecular FormulaC16H25N7O2S
Molecular Weight379.49 g/mol
Exact Mass379.18
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cn1
InChIInChI=1S/C16H25N7O2S/c1-4-23-11-14(8-19-23)26(24,25)20-15-12-22(10-13(15)9-21(2)3)16-17-6-5-7-18-16/h5-8,11,13,15,20H,4,9-10,12H2,1-3H3/t13-,15-/m1/s1
InChIKeyISHUUXFBFLSADG-UKRRQHHQSA-N
XLogP0.04
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide (CID 91923155) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cn1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide?
The InChIKey is ISHUUXFBFLSADG-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H25N7O2S/c1-4-23-11-14(8-19-23)26(24,25)20-15-12-22(10-13(15)9-21(2)3)16-17-6-5-7-18-16/h5-8,11,13,15,20H,4,9-10,12H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide has a molecular weight of 379.49 g/mol, XLogP of 0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-1-ethylpyrazole-4-sulfonamide is sourced from PubChem (CID 91923155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).