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

C12H16ClNO4S — CID 61250075

IUPAC3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCC1COc2ccccc2O1
InChIInChI=1S/C12H16ClNO4S/c13-6-3-7-19(15,16)14-8-10-9-17-11-4-1-2-5-12(11)18-10/h1-2,4-5,10,14H,3,6-9H2
InChIKeyJCLZLAQVOMGXIL-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.37
Rot. Bonds6

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

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide (PubChem CID 61250075) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide
PubChem CID61250075
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCC1COc2ccccc2O1
InChIInChI=1S/C12H16ClNO4S/c13-6-3-7-19(15,16)14-8-10-9-17-11-4-1-2-5-12(11)18-10/h1-2,4-5,10,14H,3,6-9H2
InChIKeyJCLZLAQVOMGXIL-UHFFFAOYSA-N
XLogP1.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide
CID 116815002
(E)-2-(4-chlorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethenesulfonamide
CID 32940542
(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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 99645862
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide
CID 134040418
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 6976625
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide
CID 51169116

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide (CID 61250075) is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide is O=S(=O)(CCCCl)NCC1COc2ccccc2O1.
What is the InChIKey of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide?
The InChIKey is JCLZLAQVOMGXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c13-6-3-7-19(15,16)14-8-10-9-17-11-4-1-2-5-12(11)18-10/h1-2,4-5,10,14H,3,6-9H2.
What are the key properties of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide?
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide has a molecular weight of 305.78 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide is sourced from PubChem (CID 61250075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).