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

C14H25N5O2S — CID 91923150

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C14H25N5O2S/c1-4-8-22(20,21)17-13-11-19(10-12(13)9-18(2)3)14-15-6-5-7-16-14/h5-7,12-13,17H,4,8-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyZEZKZRLOGSBSAY-CHWSQXEVSA-N
MW327.45 g/mol
LogP0.17
Rot. Bonds7

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide (PubChem CID 91923150) has the molecular formula C14H25N5O2S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide
PubChem CID91923150
Molecular FormulaC14H25N5O2S
Molecular Weight327.45 g/mol
Exact Mass327.17
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C14H25N5O2S/c1-4-8-22(20,21)17-13-11-19(10-12(13)9-18(2)3)14-15-6-5-7-16-14/h5-7,12-13,17H,4,8-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyZEZKZRLOGSBSAY-CHWSQXEVSA-N
XLogP0.17
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]propane-1-sulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide (CID 91923150) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide is CCCS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide?
The InChIKey is ZEZKZRLOGSBSAY-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H25N5O2S/c1-4-8-22(20,21)17-13-11-19(10-12(13)9-18(2)3)14-15-6-5-7-16-14/h5-7,12-13,17H,4,8-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide has a molecular weight of 327.45 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 91923150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).