3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide

C7H11ClN4O2S — CID 62342869

IUPAC3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1ccnc(Cl)n1
InChIInChI=1S/C7H11ClN4O2S/c8-7-11-4-2-6(12-7)10-3-1-5-15(9,13)14/h2,4H,1,3,5H2,(H2,9,13,14)(H,10,11,12)
InChIKeyQMXOYFQGRDXWKR-UHFFFAOYSA-N
MW250.71 g/mol
LogP0.22
Rot. Bonds5

About 3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide

3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide (PubChem CID 62342869) has the molecular formula C7H11ClN4O2S and a molecular weight of 250.71 g/mol. Its IUPAC name is 3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide
PubChem CID62342869
Molecular FormulaC7H11ClN4O2S
Molecular Weight250.71 g/mol
Exact Mass250.03
IUPAC Name3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1ccnc(Cl)n1
InChIInChI=1S/C7H11ClN4O2S/c8-7-11-4-2-6(12-7)10-3-1-5-15(9,13)14/h2,4H,1,3,5H2,(H2,9,13,14)(H,10,11,12)
InChIKeyQMXOYFQGRDXWKR-UHFFFAOYSA-N
XLogP0.22
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2,5-dichloropyrimidin-4-yl)amino]propane-1-sulfonamide
CID 79632714
2-chloro-N-(3-methoxypropyl)pyrimidin-4-amine
CID 62343653
3-[(6-bromo-2-pyridinyl)amino]propane-1-sulfonamide
CID 63961528
2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine
CID 115695390
2-[[2-(ethylamino)pyrimidin-4-yl]amino]ethanesulfonamide
CID 80788132
3-[[2-(propylamino)-4-pyridinyl]amino]propane-1-sulfonamide
CID 113367731
N-(2-chloropyrimidin-4-yl)butane-1-sulfonamide
CID 116798844
3-[(6-chloro-2-propylpyrimidin-4-yl)amino]propane-1-sulfonamide
CID 80939830
3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propane-1-sulfonamide
CID 47299073
3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide
CID 80820182
3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide
CID 115695349
2-chloro-N-(2-chloropyrimidin-4-yl)acetamide
CID 116794848

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide (CID 62342869) is 3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide is NS(=O)(=O)CCCNc1ccnc(Cl)n1.
What is the InChIKey of 3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide?
The InChIKey is QMXOYFQGRDXWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4O2S/c8-7-11-4-2-6(12-7)10-3-1-5-15(9,13)14/h2,4H,1,3,5H2,(H2,9,13,14)(H,10,11,12).
What are the key properties of 3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide?
3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide has a molecular weight of 250.71 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloropyrimidin-4-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 62342869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).