N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide

C19H21N5O6S — CID 1428929

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(OCC)cc1-n1cnnn1
InChIInChI=1S/C19H21N5O6S/c1-3-27-16-9-19(18(28-4-2)8-14(16)24-11-20-22-23-24)31(25,26)21-10-13-5-6-15-17(7-13)30-12-29-15/h5-9,11,21H,3-4,10,12H2,1-2H3
InChIKeyZBJSAWKOZPBKAV-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.67
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide (PubChem CID 1428929) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide
PubChem CID1428929
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(OCC)cc1-n1cnnn1
InChIInChI=1S/C19H21N5O6S/c1-3-27-16-9-19(18(28-4-2)8-14(16)24-11-20-22-23-24)31(25,26)21-10-13-5-6-15-17(7-13)30-12-29-15/h5-9,11,21H,3-4,10,12H2,1-2H3
InChIKeyZBJSAWKOZPBKAV-UHFFFAOYSA-N
XLogP1.67
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[2,5-diethoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
CID 3191918
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 1294409
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide
CID 6456736
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-propan-2-ylbenzenesulfonamide
CID 5298036
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1442051
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-ethylbenzenesulfonamide
CID 5011448
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide
CID 42345419

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide (CID 1428929) is N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide is CCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(OCC)cc1-n1cnnn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide?
The InChIKey is ZBJSAWKOZPBKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c1-3-27-16-9-19(18(28-4-2)8-14(16)24-11-20-22-23-24)31(25,26)21-10-13-5-6-15-17(7-13)30-12-29-15/h5-9,11,21H,3-4,10,12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide has a molecular weight of 447.47 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,5-diethoxy-4-(tetrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 1428929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).