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

C18H23ClN2O4S — CID 66532444

IUPAC4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)c(Cl)cc1OC
InChIInChI=1S/C18H23ClN2O4S/c1-3-25-18-10-14(16(19)11-17(18)24-2)12-21-9-8-13-4-6-15(7-5-13)26(20,22)23/h4-7,10-11,21H,3,8-9,12H2,1-2H3,(H2,20,22,23)
InChIKeyAYOAXLOIGFZCAY-UHFFFAOYSA-N
MW398.91 g/mol
LogP2.73
Rot. Bonds9

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

4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 66532444) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is 4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID66532444
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Name4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)c(Cl)cc1OC
InChIInChI=1S/C18H23ClN2O4S/c1-3-25-18-10-14(16(19)11-17(18)24-2)12-21-9-8-13-4-6-15(7-5-13)26(20,22)23/h4-7,10-11,21H,3,8-9,12H2,1-2H3,(H2,20,22,23)
InChIKeyAYOAXLOIGFZCAY-UHFFFAOYSA-N
XLogP2.73
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66531710
4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]benzenesulfonamide
CID 66542237
4-[2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294143
4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292800
4-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4718398
4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17158026
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66530676
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530888
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 66530786
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine
CID 2200147
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531741
4-[2-[(3-ethoxy-4-propoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 29227542

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide (CID 66532444) is 4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide is CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)c(Cl)cc1OC.
What is the InChIKey of 4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is AYOAXLOIGFZCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4S/c1-3-25-18-10-14(16(19)11-17(18)24-2)12-21-9-8-13-4-6-15(7-5-13)26(20,22)23/h4-7,10-11,21H,3,8-9,12H2,1-2H3,(H2,20,22,23).
What are the key properties of 4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 398.91 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 66532444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).