N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H17NO4S2 — CID 43018805

IUPACN-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC=CCN(Cc1cccs1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO4S2/c1-2-7-17(12-13-4-3-10-22-13)23(18,19)14-5-6-15-16(11-14)21-9-8-20-15/h2-6,10-11H,1,7-9,12H2
InChIKeyGGSTXJPSQNWJFV-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.90
Rot. Bonds6

About N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 43018805) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID43018805
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC NameN-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC=CCN(Cc1cccs1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO4S2/c1-2-7-17(12-13-4-3-10-22-13)23(18,19)14-5-6-15-16(11-14)21-9-8-20-15/h2-6,10-11H,1,7-9,12H2
InChIKeyGGSTXJPSQNWJFV-UHFFFAOYSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31481947
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 46401987
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3627767
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide
CID 78802171
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 18190644
4-(diethylsulfamoyl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801560
2-[[sulfamoyl(thiophen-2-ylmethyl)amino]methyl]thiophene
CID 112684189
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 42776610
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 30172844
4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 26530442
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3651898

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 43018805) is N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is C=CCN(Cc1cccs1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is GGSTXJPSQNWJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-2-7-17(12-13-4-3-10-22-13)23(18,19)14-5-6-15-16(11-14)21-9-8-20-15/h2-6,10-11H,1,7-9,12H2.
What are the key properties of N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 351.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 43018805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).