methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate

C11H15ClN2O4S — CID 61047612

IUPACmethyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-14(8-4-6-10(15)18-2)19(16,17)9-5-3-7-13-11(9)12/h3,5,7H,4,6,8H2,1-2H3
InChIKeyKIPKMFBJIVDCGS-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.31
Rot. Bonds6

About methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate

methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate (PubChem CID 61047612) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate
PubChem CID61047612
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Namemethyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-14(8-4-6-10(15)18-2)19(16,17)9-5-3-7-13-11(9)12/h3,5,7H,4,6,8H2,1-2H3
InChIKeyKIPKMFBJIVDCGS-UHFFFAOYSA-N
XLogP1.31
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoic acid
CID 43422935
2-chloro-N-methyl-N-pentylpyridine-3-sulfonamide
CID 43456976
methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61046465
2-chloro-N-methyl-N-(2-methylsulfanylethyl)pyridine-3-sulfonamide
CID 112698550
methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
CID 60715415
3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55008419
methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
CID 60715387
methyl 4-[methyl(pyrimidin-2-yl)amino]butanoate
CID 62006126
2-chloro-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)pyridine-3-sulfonamide
CID 61046666
methyl 4-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715440
2-chloro-N-[(2-methoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 61052630
methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011670

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate (CID 61047612) is methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1cccnc1Cl.
What is the InChIKey of methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate?
The InChIKey is KIPKMFBJIVDCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-14(8-4-6-10(15)18-2)19(16,17)9-5-3-7-13-11(9)12/h3,5,7H,4,6,8H2,1-2H3.
What are the key properties of methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate?
methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate has a molecular weight of 306.77 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 61047612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).