N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide

C16H15Cl2NO5S — CID 6456736

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide
SMILESCCOc1cc(Cl)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H15Cl2NO5S/c1-2-22-14-6-12(18)16(7-11(14)17)25(20,21)19-8-10-3-4-13-15(5-10)24-9-23-13/h3-7,19H,2,8-9H2,1H3
InChIKeyKOCNFZBSJAJMIP-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.60
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide (PubChem CID 6456736) has the molecular formula C16H15Cl2NO5S and a molecular weight of 404.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide
PubChem CID6456736
Molecular FormulaC16H15Cl2NO5S
Molecular Weight404.27 g/mol
Exact Mass403.00
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide
SMILESCCOc1cc(Cl)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H15Cl2NO5S/c1-2-22-14-6-12(18)16(7-11(14)17)25(20,21)19-8-10-3-4-13-15(5-10)24-9-23-13/h3-7,19H,2,8-9H2,1H3
InChIKeyKOCNFZBSJAJMIP-UHFFFAOYSA-N
XLogP3.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 1294409
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-propan-2-ylbenzenesulfonamide
CID 5298036
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide
CID 1428929
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-ethylbenzenesulfonamide
CID 5011448
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550895
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide (CID 6456736) is N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide is CCOc1cc(Cl)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide?
The InChIKey is KOCNFZBSJAJMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO5S/c1-2-22-14-6-12(18)16(7-11(14)17)25(20,21)19-8-10-3-4-13-15(5-10)24-9-23-13/h3-7,19H,2,8-9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide has a molecular weight of 404.27 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 6456736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).