4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide

C14H20ClNO4S — CID 116815002

IUPAC4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide
SMILESCN(CC1COc2ccccc2O1)S(=O)(=O)CCCCCl
InChIInChI=1S/C14H20ClNO4S/c1-16(21(17,18)9-5-4-8-15)10-12-11-19-13-6-2-3-7-14(13)20-12/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyNQCMCVVQXFGTMO-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.11
Rot. Bonds7

About 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide (PubChem CID 116815002) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide
PubChem CID116815002
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide
SMILESCN(CC1COc2ccccc2O1)S(=O)(=O)CCCCCl
InChIInChI=1S/C14H20ClNO4S/c1-16(21(17,18)9-5-4-8-15)10-12-11-19-13-6-2-3-7-14(13)20-12/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyNQCMCVVQXFGTMO-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
CID 43362091
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide
CID 146104977
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide
CID 71685005
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide
CID 61250075
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
CID 71902930
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
CID 98488242
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propan-2-ylacetamide
CID 66568540
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide (CID 116815002) is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide is CN(CC1COc2ccccc2O1)S(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide?
The InChIKey is NQCMCVVQXFGTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-16(21(17,18)9-5-4-8-15)10-12-11-19-13-6-2-3-7-14(13)20-12/h2-3,6-7,12H,4-5,8-11H2,1H3.
What are the key properties of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide?
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide has a molecular weight of 333.84 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 116815002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).