4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride

C24H28Cl2N2O4S — CID 2983339

IUPAC4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C24H27ClN2O4S.ClH/c1-2-30-24-15-20(7-12-23(24)31-17-19-3-8-21(25)9-4-19)16-27-14-13-18-5-10-22(11-6-18)32(26,28)29;/h3-12,15,27H,2,13-14,16-17H2,1H3,(H2,26,28,29);1H
InChIKeyOTAUBGBJDCIQBO-UHFFFAOYSA-N
MW511.47 g/mol
LogP4.72
Rot. Bonds11

About 4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride

4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 2983339) has the molecular formula C24H28Cl2N2O4S and a molecular weight of 511.47 g/mol. Its IUPAC name is 4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID2983339
Molecular FormulaC24H28Cl2N2O4S
Molecular Weight511.47 g/mol
Exact Mass510.11
IUPAC Name4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C24H27ClN2O4S.ClH/c1-2-30-24-15-20(7-12-23(24)31-17-19-3-8-21(25)9-4-19)16-27-14-13-18-5-10-22(11-6-18)32(26,28)29;/h3-12,15,27H,2,13-14,16-17H2,1H3,(H2,26,28,29);1H
InChIKeyOTAUBGBJDCIQBO-UHFFFAOYSA-N
XLogP4.72
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 2983339) is 4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1.Cl.
What is the InChIKey of 4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is OTAUBGBJDCIQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S.ClH/c1-2-30-24-15-20(7-12-23(24)31-17-19-3-8-21(25)9-4-19)16-27-14-13-18-5-10-22(11-6-18)32(26,28)29;/h3-12,15,27H,2,13-14,16-17H2,1H3,(H2,26,28,29);1H.
What are the key properties of 4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 511.47 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 2983339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).