methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate

C9H12ClN3O4S — CID 61249062

IUPACmethyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1cnc(Cl)nc1
InChIInChI=1S/C9H12ClN3O4S/c1-17-8(14)3-2-4-13-18(15,16)7-5-11-9(10)12-6-7/h5-6,13H,2-4H2,1H3
InChIKeyBAURKTTXFHJDRC-UHFFFAOYSA-N
MW293.73 g/mol
LogP0.36
Rot. Bonds6

About methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate

methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate (PubChem CID 61249062) has the molecular formula C9H12ClN3O4S and a molecular weight of 293.73 g/mol. Its IUPAC name is methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate
PubChem CID61249062
Molecular FormulaC9H12ClN3O4S
Molecular Weight293.73 g/mol
Exact Mass293.02
IUPAC Namemethyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1cnc(Cl)nc1
InChIInChI=1S/C9H12ClN3O4S/c1-17-8(14)3-2-4-13-18(15,16)7-5-11-9(10)12-6-7/h5-6,13H,2-4H2,1H3
InChIKeyBAURKTTXFHJDRC-UHFFFAOYSA-N
XLogP0.36
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-propylpyrimidine-5-sulfonamide
CID 43456271
2-chloro-N-[3-[methyl(propan-2-yl)amino]propyl]pyrimidine-5-sulfonamide
CID 106033837
methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate
CID 115602651
methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate
CID 55002182
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
methyl 4-[(4-acetamido-3-chlorophenyl)sulfonylamino]butanoate
CID 3849516
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
methyl 3-[(3,5-dichlorophenyl)sulfonylamino]propanoate
CID 3874327
2-chloro-N-(3-phenylpropyl)pyrimidine-5-sulfonamide
CID 60905954
methyl 4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]butanoate
CID 61274855
4-[(5,6-dichloro-3-pyridinyl)sulfonylamino]butanamide
CID 64608732

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate?
The IUPAC name of methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate (CID 61249062) is methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate?
The canonical SMILES for methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate is COC(=O)CCCNS(=O)(=O)c1cnc(Cl)nc1.
What is the InChIKey of methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate?
The InChIKey is BAURKTTXFHJDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4S/c1-17-8(14)3-2-4-13-18(15,16)7-5-11-9(10)12-6-7/h5-6,13H,2-4H2,1H3.
What are the key properties of methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate?
methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate has a molecular weight of 293.73 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate is sourced from PubChem (CID 61249062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).