N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide

C14H20ClNO4S — CID 79555258

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C14H20ClNO4S/c1-3-16(21(17,18)9-11(2)7-15)8-12-4-5-13-14(6-12)20-10-19-13/h4-6,11H,3,7-10H2,1-2H3
InChIKeyWBPFJFUTOZQINK-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.44
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide (PubChem CID 79555258) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide
PubChem CID79555258
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C14H20ClNO4S/c1-3-16(21(17,18)9-11(2)7-15)8-12-4-5-13-14(6-12)20-10-19-13/h4-6,11H,3,7-10H2,1-2H3
InChIKeyWBPFJFUTOZQINK-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.44
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

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
CID 55374293
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethylthiophene-3-sulfonamide
CID 86978552
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide
CID 55767222
N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide
CID 113067211
1-(1,3-benzodioxol-5-yl)-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 35312180
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide (CID 79555258) is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide is CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)CC(C)CCl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide?
The InChIKey is WBPFJFUTOZQINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-3-16(21(17,18)9-11(2)7-15)8-12-4-5-13-14(6-12)20-10-19-13/h4-6,11H,3,7-10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide has a molecular weight of 333.84 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79555258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).