[5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid

C11H15ClN2O5S — CID 122638297

IUPAC[5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid
SMILESCN(C1OC(C)(C)OC1c1cnccc1Cl)S(=O)(=O)O
InChIInChI=1S/C11H15ClN2O5S/c1-11(2)18-9(7-6-13-5-4-8(7)12)10(19-11)14(3)20(15,16)17/h4-6,9-10H,1-3H3,(H,15,16,17)
InChIKeyQUTOVSLDOKDBGC-UHFFFAOYSA-N
MW322.77 g/mol
LogP1.62
Rot. Bonds3

About [5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid

[5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid (PubChem CID 122638297) has the molecular formula C11H15ClN2O5S and a molecular weight of 322.77 g/mol. Its IUPAC name is [5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid.

Molecular Properties

Compound Name[5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid
PubChem CID122638297
Molecular FormulaC11H15ClN2O5S
Molecular Weight322.77 g/mol
Exact Mass322.04
IUPAC Name[5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid
SMILESCN(C1OC(C)(C)OC1c1cnccc1Cl)S(=O)(=O)O
InChIInChI=1S/C11H15ClN2O5S/c1-11(2)18-9(7-6-13-5-4-8(7)12)10(19-11)14(3)20(15,16)17/h4-6,9-10H,1-3H3,(H,15,16,17)
InChIKeyQUTOVSLDOKDBGC-UHFFFAOYSA-N
XLogP1.62
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(2,2-dimethylcyclopropyl)pyridine
CID 164582075
[5-(2,6-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 129068497
3-chloro-N-methyl-N-phenylpyridine-4-carboxamide
CID 66463019
1-[3-chloro-4-[methyl(pyridin-3-ylmethyl)amino]phenyl]ethanone
CID 62909147
5-(4-chloro-3-pyridinyl)morpholin-3-one
CID 119085580
(5R)-5-(4-chloro-3-pyridinyl)morpholin-3-one
CID 129415968
4-(2,6-dichlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 144861861
2-(4-chloro-3-pyridinyl)-2-oxoacetaldehyde
CID 139828079
4-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)pyridine-3-sulfonamide
CID 104940865
4-chloro-N-(4-methoxyphenyl)-N-methylpyridine-3-carboxamide
CID 81226687
4-(1-chloroethyl)pyridine-3-sulfonic acid
CID 57131995
N-methyl-N-(trifluoromethylsulfonyl)pyridine-3-carboxamide
CID 71032143

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The IUPAC name of [5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid (CID 122638297) is [5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid.
What is the SMILES notation for [5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The canonical SMILES for [5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid is CN(C1OC(C)(C)OC1c1cnccc1Cl)S(=O)(=O)O.
What is the InChIKey of [5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
The InChIKey is QUTOVSLDOKDBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S/c1-11(2)18-9(7-6-13-5-4-8(7)12)10(19-11)14(3)20(15,16)17/h4-6,9-10H,1-3H3,(H,15,16,17).
What are the key properties of [5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid?
[5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid has a molecular weight of 322.77 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-3-pyridinyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methylsulfamic acid is sourced from PubChem (CID 122638297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).