3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide

C13H23ClN2O3S — CID 60959199

IUPAC3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide
SMILESCc1ccc(CN(CCN(C)C)S(=O)(=O)CCCCl)o1
InChIInChI=1S/C13H23ClN2O3S/c1-12-5-6-13(19-12)11-16(9-8-15(2)3)20(17,18)10-4-7-14/h5-6H,4,7-11H2,1-3H3
InChIKeyMSWLFJXAHQOVCO-UHFFFAOYSA-N
MW322.86 g/mol
LogP1.91
Rot. Bonds9

About 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide

3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide (PubChem CID 60959199) has the molecular formula C13H23ClN2O3S and a molecular weight of 322.86 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide
PubChem CID60959199
Molecular FormulaC13H23ClN2O3S
Molecular Weight322.86 g/mol
Exact Mass322.11
IUPAC Name3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide
SMILESCc1ccc(CN(CCN(C)C)S(=O)(=O)CCCCl)o1
InChIInChI=1S/C13H23ClN2O3S/c1-12-5-6-13(19-12)11-16(9-8-15(2)3)20(17,18)10-4-7-14/h5-6H,4,7-11H2,1-3H3
InChIKeyMSWLFJXAHQOVCO-UHFFFAOYSA-N
XLogP1.91
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(dimethylamino)ethyl-sulfamoylamino]methyl]-5-methylfuran
CID 112686122
4-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 63307969
3-chloro-N-ethyl-N-(furan-2-ylmethyl)propane-1-sulfonamide
CID 60958479
3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide
CID 54877398
N-methyl-N-[(5-methylfuran-2-yl)methyl]methanesulfonamide
CID 52524091
N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 55874025
N',N'-dimethyl-N-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]propane-1,3-diamine
CID 62559645
N-[2-(dimethylamino)ethyl]-3-methyl-N-[(5-methylfuran-2-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 60529997
2-amino-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 54873875
N-[2-(dimethylamino)ethyl]-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 64593210
2,4,6-trichloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 55871150
N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 54875839

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide (CID 60959199) is 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide is Cc1ccc(CN(CCN(C)C)S(=O)(=O)CCCCl)o1.
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide?
The InChIKey is MSWLFJXAHQOVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O3S/c1-12-5-6-13(19-12)11-16(9-8-15(2)3)20(17,18)10-4-7-14/h5-6H,4,7-11H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide?
3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide has a molecular weight of 322.86 g/mol, XLogP of 1.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 60959199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).