N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

C18H21NO5S — CID 110601258

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO5S/c1-12-8-17(22-3)18(9-13(12)2)25(20,21)19-7-6-14-4-5-15-16(10-14)24-11-23-15/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyNLHRWFIZSDDDDK-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.56
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 110601258) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID110601258
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO5S/c1-12-8-17(22-3)18(9-13(12)2)25(20,21)19-7-6-14-4-5-15-16(10-14)24-11-23-15/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyNLHRWFIZSDDDDK-UHFFFAOYSA-N
XLogP2.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-2-methoxybenzenesulfonamide
CID 110601266
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90497823
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 35327742
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
N-[2-(furan-3-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90558429
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
CID 18197816
N-[2-(3-chlorophenyl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 113098413
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
CID 4524167
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichlorobenzenesulfonamide
CID 18197812
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 30366359

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 110601258) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is NLHRWFIZSDDDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-8-17(22-3)18(9-13(12)2)25(20,21)19-7-6-14-4-5-15-16(10-14)24-11-23-15/h4-5,8-10,19H,6-7,11H2,1-3H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 110601258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).