4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide

C18H23ClN2O4S — CID 119125249

IUPAC4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(CNCc2ccc(S(=O)(=O)N(C)C)cc2)c(Cl)c1OC
InChIInChI=1S/C18H23ClN2O4S/c1-21(2)26(22,23)15-8-5-13(6-9-15)11-20-12-14-7-10-16(24-3)18(25-4)17(14)19/h5-10,20H,11-12H2,1-4H3
InChIKeyGEHCUWHVRNULLM-UHFFFAOYSA-N
MW398.91 g/mol
LogP2.90
Rot. Bonds8

About 4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide

4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 119125249) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is 4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID119125249
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Name4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(CNCc2ccc(S(=O)(=O)N(C)C)cc2)c(Cl)c1OC
InChIInChI=1S/C18H23ClN2O4S/c1-21(2)26(22,23)15-8-5-13(6-9-15)11-20-12-14-7-10-16(24-3)18(25-4)17(14)19/h5-10,20H,11-12H2,1-4H3
InChIKeyGEHCUWHVRNULLM-UHFFFAOYSA-N
XLogP2.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 63625015
N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 63627447
1-(4-chlorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 52526472
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 119126501
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63625363
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
CID 83210615
1-(2-chloro-3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 63625676
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664419
1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630589
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
CID 82710373

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide (CID 119125249) is 4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide is COc1ccc(CNCc2ccc(S(=O)(=O)N(C)C)cc2)c(Cl)c1OC.
What is the InChIKey of 4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GEHCUWHVRNULLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4S/c1-21(2)26(22,23)15-8-5-13(6-9-15)11-20-12-14-7-10-16(24-3)18(25-4)17(14)19/h5-10,20H,11-12H2,1-4H3.
What are the key properties of 4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide?
4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 398.91 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 119125249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).