4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide

C22H30FN3O3S — CID 24629101

IUPAC4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCN2CCCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H30FN3O3S/c1-24(2)30(27,28)22-10-8-21(9-11-22)29-17-16-25-12-3-13-26(15-14-25)18-19-4-6-20(23)7-5-19/h4-11H,3,12-18H2,1-2H3
InChIKeyDQXFZMJSLNPWMZ-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.66
Rot. Bonds8

About 4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide

4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 24629101) has the molecular formula C22H30FN3O3S and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID24629101
Molecular FormulaC22H30FN3O3S
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC Name4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCN2CCCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H30FN3O3S/c1-24(2)30(27,28)22-10-8-21(9-11-22)29-17-16-25-12-3-13-26(15-14-25)18-19-4-6-20(23)7-5-19/h4-11H,3,12-18H2,1-2H3
InChIKeyDQXFZMJSLNPWMZ-UHFFFAOYSA-N
XLogP2.66
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide (CID 24629101) is 4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(OCCN2CCCN(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is DQXFZMJSLNPWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3S/c1-24(2)30(27,28)22-10-8-21(9-11-22)29-17-16-25-12-3-13-26(15-14-25)18-19-4-6-20(23)7-5-19/h4-11H,3,12-18H2,1-2H3.
What are the key properties of 4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide?
4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 435.57 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 24629101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).