4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide

C17H21ClN2O3S — CID 46615125

IUPAC4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H21ClN2O3S/c1-12(13-4-7-16(8-5-13)24(19,21)22)20(2)11-14-10-15(18)6-9-17(14)23-3/h4-10,12H,11H2,1-3H3,(H2,19,21,22)
InChIKeyIJKGLFOKBRRNES-UHFFFAOYSA-N
MW368.89 g/mol
LogP3.19
Rot. Bonds6

About 4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide

4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide (PubChem CID 46615125) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is 4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
PubChem CID46615125
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H21ClN2O3S/c1-12(13-4-7-16(8-5-13)24(19,21)22)20(2)11-14-10-15(18)6-9-17(14)23-3/h4-10,12H,11H2,1-3H3,(H2,19,21,22)
InChIKeyIJKGLFOKBRRNES-UHFFFAOYSA-N
XLogP3.19
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78821316
4-[(1R)-1-[(4-chlorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 35886708
3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 63225677
4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline
CID 107208402
4-[(1S)-1-[(5-fluoro-2-methylphenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 124885486
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 46615049
4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 16594985
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60699813
2-methoxy-N,5-dimethyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 8801941
(2S)-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 9137098
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 42957502
1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 111107828

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide (CID 46615125) is 4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide is COc1ccc(Cl)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The InChIKey is IJKGLFOKBRRNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c1-12(13-4-7-16(8-5-13)24(19,21)22)20(2)11-14-10-15(18)6-9-17(14)23-3/h4-10,12H,11H2,1-3H3,(H2,19,21,22).
What are the key properties of 4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide?
4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide has a molecular weight of 368.89 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 46615125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).