methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate

C13H19NO3S — CID 175699339

IUPACmethyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1CCN(C)C1
InChIInChI=1S/C13H19NO3S/c1-10-4-5-13(18(15,16)17-3)12(8-10)11-6-7-14(2)9-11/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyMVEWKULIVWVPND-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.75
Rot. Bonds3

About methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate

methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate (PubChem CID 175699339) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate
PubChem CID175699339
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1CCN(C)C1
InChIInChI=1S/C13H19NO3S/c1-10-4-5-13(18(15,16)17-3)12(8-10)11-6-7-14(2)9-11/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyMVEWKULIVWVPND-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
CID 118078733
methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate
CID 87407173
methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate
CID 118354888
(4aR,9bR)-5-(2-methoxy-5-methylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 8777767
methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate
CID 175552480
methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate
CID 118453613
(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 124744114
2,8-dimethyl-5-(3-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 42913085
ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate
CID 87922011
2-cyclopentyl-N-[(2-cyclopentyl-4-methylphenyl)sulfonylamino]sulfanyl-4-methylbenzenesulfonamide
CID 88821051
3-methyl-4-(1-methylpyrrolidin-3-yl)phenol
CID 156814350
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate?
The IUPAC name of methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate (CID 175699339) is methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate.
What is the SMILES notation for methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate?
The canonical SMILES for methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1CCN(C)C1.
What is the InChIKey of methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate?
The InChIKey is MVEWKULIVWVPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-4-5-13(18(15,16)17-3)12(8-10)11-6-7-14(2)9-11/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate?
methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate has a molecular weight of 269.37 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate is sourced from PubChem (CID 175699339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).