N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide

C13H17N5O4S — CID 146104977

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide
SMILESCN(CC1COc2ccccc2O1)S(=O)(=O)CCn1cnnn1
InChIInChI=1S/C13H17N5O4S/c1-17(23(19,20)7-6-18-10-14-15-16-18)8-11-9-21-12-4-2-3-5-13(12)22-11/h2-5,10-11H,6-9H2,1H3
InChIKeyNCHSAMDFDHQOEI-UHFFFAOYSA-N
MW339.38 g/mol
LogP-0.23
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide (PubChem CID 146104977) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide
PubChem CID146104977
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide
SMILESCN(CC1COc2ccccc2O1)S(=O)(=O)CCn1cnnn1
InChIInChI=1S/C13H17N5O4S/c1-17(23(19,20)7-6-18-10-14-15-16-18)8-11-9-21-12-4-2-3-5-13(12)22-11/h2-5,10-11H,6-9H2,1H3
InChIKeyNCHSAMDFDHQOEI-UHFFFAOYSA-N
XLogP-0.23
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide
CID 116815002
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
CID 43362091
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(tetrazol-1-yl)butanamide
CID 118785590
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(tetrazol-1-yl)butanamide
CID 125165762
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide
CID 71685005
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 1168331
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)sulfamoyl]-N,N-dimethylpropanamide
CID 86819904
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 1168332
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide
CID 42925286
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
CID 71902930
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide (CID 146104977) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide is CN(CC1COc2ccccc2O1)S(=O)(=O)CCn1cnnn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide?
The InChIKey is NCHSAMDFDHQOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-17(23(19,20)7-6-18-10-14-15-16-18)8-11-9-21-12-4-2-3-5-13(12)22-11/h2-5,10-11H,6-9H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide has a molecular weight of 339.38 g/mol, XLogP of -0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide is sourced from PubChem (CID 146104977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).