N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H12ClNO4S2 — CID 35603405

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCc1ccc(Cl)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12ClNO4S2/c14-13-4-1-9(20-13)8-15-21(16,17)10-2-3-11-12(7-10)19-6-5-18-11/h1-4,7,15H,5-6,8H2
InChIKeyBIDOOLDKOMPFPB-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.65
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 35603405) has the molecular formula C13H12ClNO4S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID35603405
Molecular FormulaC13H12ClNO4S2
Molecular Weight345.83 g/mol
Exact Mass344.99
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCc1ccc(Cl)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12ClNO4S2/c14-13-4-1-9(20-13)8-15-21(16,17)10-2-3-11-12(7-10)19-6-5-18-11/h1-4,7,15H,5-6,8H2
InChIKeyBIDOOLDKOMPFPB-UHFFFAOYSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100729524
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 28643615
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9191342
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91647413
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 33410773
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 114694104
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47017062
N-[(5-chlorothiophen-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110733943
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 2404708
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 35603405) is N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCc1ccc(Cl)s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is BIDOOLDKOMPFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S2/c14-13-4-1-9(20-13)8-15-21(16,17)10-2-3-11-12(7-10)19-6-5-18-11/h1-4,7,15H,5-6,8H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 345.83 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 35603405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).