4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide

C23H24ClFN2O4S — CID 4719664

IUPAC4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
SMILESCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H24ClFN2O4S/c1-30-23-13-17(7-10-22(23)31-15-19-20(24)3-2-4-21(19)25)14-27-12-11-16-5-8-18(9-6-16)32(26,28)29/h2-10,13,27H,11-12,14-15H2,1H3,(H2,26,28,29)
InChIKeyOXDQDNXFDPLKBJ-UHFFFAOYSA-N
MW478.97 g/mol
LogP4.05
Rot. Bonds10

About 4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide

4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide (PubChem CID 4719664) has the molecular formula C23H24ClFN2O4S and a molecular weight of 478.97 g/mol. Its IUPAC name is 4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
PubChem CID4719664
Molecular FormulaC23H24ClFN2O4S
Molecular Weight478.97 g/mol
Exact Mass478.11
IUPAC Name4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
SMILESCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H24ClFN2O4S/c1-30-23-13-17(7-10-22(23)31-15-19-20(24)3-2-4-21(19)25)14-27-12-11-16-5-8-18(9-6-16)32(26,28)29/h2-10,13,27H,11-12,14-15H2,1H3,(H2,26,28,29)
InChIKeyOXDQDNXFDPLKBJ-UHFFFAOYSA-N
XLogP4.05
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 54.05
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

2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208609
4-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66531710
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 17210575
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17293841
4-[2-[(2-chloro-6-fluorophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 2969096
2-[3-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propylamino]ethanol
CID 17214251
4-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4718398
4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 4719760
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531671
3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]propan-1-amine
CID 170878343
4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292800
2-(4-chlorophenyl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208437

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide (CID 4719664) is 4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide is COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
The InChIKey is OXDQDNXFDPLKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4S/c1-30-23-13-17(7-10-22(23)31-15-19-20(24)3-2-4-21(19)25)14-27-12-11-16-5-8-18(9-6-16)32(26,28)29/h2-10,13,27H,11-12,14-15H2,1H3,(H2,26,28,29).
What are the key properties of 4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide has a molecular weight of 478.97 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4719664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).