4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide

C17H20N4O2S — CID 153326424

IUPAC4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc([C@@H]2C[C@H]2c2ccnc(N3CCCC3)n2)cc1
InChIInChI=1S/C17H20N4O2S/c18-24(22,23)13-5-3-12(4-6-13)14-11-15(14)16-7-8-19-17(20-16)21-9-1-2-10-21/h3-8,14-15H,1-2,9-11H2,(H2,18,22,23)/t14-,15+/m0/s1
InChIKeyAGXKCZKYGMKJMQ-LSDHHAIUSA-N
MW344.44 g/mol
LogP2.00
Rot. Bonds4

About 4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide

4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide (PubChem CID 153326424) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide
PubChem CID153326424
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc([C@@H]2C[C@H]2c2ccnc(N3CCCC3)n2)cc1
InChIInChI=1S/C17H20N4O2S/c18-24(22,23)13-5-3-12(4-6-13)14-11-15(14)16-7-8-19-17(20-16)21-9-1-2-10-21/h3-8,14-15H,1-2,9-11H2,(H2,18,22,23)/t14-,15+/m0/s1
InChIKeyAGXKCZKYGMKJMQ-LSDHHAIUSA-N
XLogP2.00
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide (CID 153326424) is 4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide is NS(=O)(=O)c1ccc([C@@H]2C[C@H]2c2ccnc(N3CCCC3)n2)cc1.
What is the InChIKey of 4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide?
The InChIKey is AGXKCZKYGMKJMQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20N4O2S/c18-24(22,23)13-5-3-12(4-6-13)14-11-15(14)16-7-8-19-17(20-16)21-9-1-2-10-21/h3-8,14-15H,1-2,9-11H2,(H2,18,22,23)/t14-,15+/m0/s1.
What are the key properties of 4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide?
4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide has a molecular weight of 344.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 153326424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).