N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide

C17H18ClNO5S — CID 1288488

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18ClNO5S/c1-10-6-15(22-3)17(11(2)16(10)18)25(20,21)19-8-12-4-5-13-14(7-12)24-9-23-13/h4-7,19H,8-9H2,1-3H3
InChIKeyXTAXLUDGPYXXIH-UHFFFAOYSA-N
MW383.85 g/mol
LogP3.17
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide (PubChem CID 1288488) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide
PubChem CID1288488
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18ClNO5S/c1-10-6-15(22-3)17(11(2)16(10)18)25(20,21)19-8-12-4-5-13-14(7-12)24-9-23-13/h4-7,19H,8-9H2,1-3H3
InChIKeyXTAXLUDGPYXXIH-UHFFFAOYSA-N
XLogP3.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 26943562
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110601258
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110780040
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide
CID 6456736
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
CID 1327872
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide
CID 16644771

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide (CID 1288488) is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide is COc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide?
The InChIKey is XTAXLUDGPYXXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-10-6-15(22-3)17(11(2)16(10)18)25(20,21)19-8-12-4-5-13-14(7-12)24-9-23-13/h4-7,19H,8-9H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide has a molecular weight of 383.85 g/mol, XLogP of 3.17, 5 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)-3-chloro-6-methoxy-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 1288488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).