N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide

C21H29NO5S — CID 39631584

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC(C)C)c(C)c2)cc1OC
InChIInChI=1S/C21H29NO5S/c1-15(2)27-19-10-8-18(13-16(19)3)28(23,24)22(4)12-11-17-7-9-20(25-5)21(14-17)26-6/h7-10,13-15H,11-12H2,1-6H3
InChIKeyHQFWTZVXZNENCG-UHFFFAOYSA-N
MW407.53 g/mol
LogP3.66
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide (PubChem CID 39631584) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
PubChem CID39631584
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC(C)C)c(C)c2)cc1OC
InChIInChI=1S/C21H29NO5S/c1-15(2)27-19-10-8-18(13-16(19)3)28(23,24)22(4)12-11-17-7-9-20(25-5)21(14-17)26-6/h7-10,13-15H,11-12H2,1-6H3
InChIKeyHQFWTZVXZNENCG-UHFFFAOYSA-N
XLogP3.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 54879645
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 56587276
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
N,N-dimethyl-2-[methyl-(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide
CID 39622713
N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 39623415
N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 115741211
N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
CID 37497105
[(2S)-1-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46088701
4-methoxy-1-N,3-N-dimethyl-1-N,3-N-bis(2-phenylethyl)benzene-1,3-disulfonamide
CID 141141198
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088653
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088839

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide (CID 39631584) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide is COc1ccc(CCN(C)S(=O)(=O)c2ccc(OC(C)C)c(C)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is HQFWTZVXZNENCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-15(2)27-19-10-8-18(13-16(19)3)28(23,24)22(4)12-11-17-7-9-20(25-5)21(14-17)26-6/h7-10,13-15H,11-12H2,1-6H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 407.53 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 39631584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).