N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide

C20H27NO4S — CID 17393824

IUPACN-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide
SMILESCOc1ccc(CCCN(C)S(=O)(=O)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C20H27NO4S/c1-15-8-9-16(2)20(13-15)26(22,23)21(3)12-6-7-17-10-11-18(24-4)19(14-17)25-5/h8-11,13-14H,6-7,12H2,1-5H3
InChIKeyPHOBXAKROURURP-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.57
Rot. Bonds8

About N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide

N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide (PubChem CID 17393824) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide
PubChem CID17393824
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC NameN-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide
SMILESCOc1ccc(CCCN(C)S(=O)(=O)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C20H27NO4S/c1-15-8-9-16(2)20(13-15)26(22,23)21(3)12-6-7-17-10-11-18(24-4)19(14-17)25-5/h8-11,13-14H,6-7,12H2,1-5H3
InChIKeyPHOBXAKROURURP-UHFFFAOYSA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 4023832
N-[3-(3,4-dimethoxyphenyl)propyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 17463981
N-(5-hydroxypentyl)-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 107203068
N-[(4-fluorophenyl)methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 8797935
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 39631584
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,2,4-trimethylbenzenesulfonamide
CID 8778152
N-[(3,4-dimethoxyphenyl)methyl]-5-fluoro-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 46023083
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(2,4-dimethylphenyl)acetamide
CID 100514824
1,2-dimethoxy-4-[3-(3-methylphenyl)propyl]benzene
CID 90949774
2-methoxy-N,5-dimethyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 8796550
N-[(4-ethoxyphenyl)methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 8795214

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide (CID 17393824) is N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide is COc1ccc(CCCN(C)S(=O)(=O)c2cc(C)ccc2C)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide?
The InChIKey is PHOBXAKROURURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-15-8-9-16(2)20(13-15)26(22,23)21(3)12-6-7-17-10-11-18(24-4)19(14-17)25-5/h8-11,13-14H,6-7,12H2,1-5H3.
What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide?
N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide has a molecular weight of 377.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 17393824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).