1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane

C22H28F2N2O6S — CID 143573169

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC(F)(F)C2)cc1OC
InChIInChI=1S/C22H28F2N2O6S/c1-29-18-7-5-16(11-20(18)31-3)13-25-9-10-26(15-22(23,24)14-25)33(27,28)17-6-8-19(30-2)21(12-17)32-4/h5-8,11-12H,9-10,13-15H2,1-4H3
InChIKeyWOTJVHRNRXGWFH-UHFFFAOYSA-N
MW486.54 g/mol
LogP2.86
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane

1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane (PubChem CID 143573169) has the molecular formula C22H28F2N2O6S and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane
PubChem CID143573169
Molecular FormulaC22H28F2N2O6S
Molecular Weight486.54 g/mol
Exact Mass486.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC(F)(F)C2)cc1OC
InChIInChI=1S/C22H28F2N2O6S/c1-29-18-7-5-16(11-20(18)31-3)13-25-9-10-26(15-22(23,24)14-25)33(27,28)17-6-8-19(30-2)21(12-17)32-4/h5-8,11-12H,9-10,13-15H2,1-4H3
InChIKeyWOTJVHRNRXGWFH-UHFFFAOYSA-N
XLogP2.86
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342
1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 6734614
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1150416
1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110398703
1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine
CID 770674
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
CID 113073624
1-[(4-chlorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 37498144
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 9300907

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane (CID 143573169) is 1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane is COc1ccc(CN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC(F)(F)C2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane?
The InChIKey is WOTJVHRNRXGWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2O6S/c1-29-18-7-5-16(11-20(18)31-3)13-25-9-10-26(15-22(23,24)14-25)33(27,28)17-6-8-19(30-2)21(12-17)32-4/h5-8,11-12H,9-10,13-15H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane?
1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane has a molecular weight of 486.54 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane is sourced from PubChem (CID 143573169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).