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

C15H27N5O2S — CID 91923153

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C15H27N5O2S/c1-4-5-9-23(21,22)18-14-12-20(11-13(14)10-19(2)3)15-16-7-6-8-17-15/h6-8,13-14,18H,4-5,9-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyOQXNCFSQCOJQMX-ZIAGYGMSSA-N
MW341.48 g/mol
LogP0.56
Rot. Bonds8

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]butane-1-sulfonamide (PubChem CID 91923153) has the molecular formula C15H27N5O2S and a molecular weight of 341.48 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]butane-1-sulfonamide
PubChem CID91923153
Molecular FormulaC15H27N5O2S
Molecular Weight341.48 g/mol
Exact Mass341.19
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C15H27N5O2S/c1-4-5-9-23(21,22)18-14-12-20(11-13(14)10-19(2)3)15-16-7-6-8-17-15/h6-8,13-14,18H,4-5,9-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyOQXNCFSQCOJQMX-ZIAGYGMSSA-N
XLogP0.56
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 50.56
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]butane-1-sulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]butane-1-sulfonamide (CID 91923153) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]butane-1-sulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]butane-1-sulfonamide is CCCCS(=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]butane-1-sulfonamide?
The InChIKey is OQXNCFSQCOJQMX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H27N5O2S/c1-4-5-9-23(21,22)18-14-12-20(11-13(14)10-19(2)3)15-16-7-6-8-17-15/h6-8,13-14,18H,4-5,9-12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]butane-1-sulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]butane-1-sulfonamide has a molecular weight of 341.48 g/mol, XLogP of 0.56, 8 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]butane-1-sulfonamide is sourced from PubChem (CID 91923153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).