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

C20H24Cl2N2O4S — CID 6734614

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OC
InChIInChI=1S/C20H24Cl2N2O4S/c1-27-19-7-5-16(13-20(19)28-2)29(25,26)24-9-3-8-23(10-11-24)14-15-4-6-17(21)18(22)12-15/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyJYJCSXNTCGPEEE-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.91
Rot. Bonds6

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

1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane (PubChem CID 6734614) has the molecular formula C20H24Cl2N2O4S and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane
PubChem CID6734614
Molecular FormulaC20H24Cl2N2O4S
Molecular Weight459.40 g/mol
Exact Mass458.08
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OC
InChIInChI=1S/C20H24Cl2N2O4S/c1-27-19-7-5-16(13-20(19)28-2)29(25,26)24-9-3-8-23(10-11-24)14-15-4-6-17(21)18(22)12-15/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyJYJCSXNTCGPEEE-UHFFFAOYSA-N
XLogP3.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
1-[(4-chlorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 37498144
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342
1-[(3,4-dichlorophenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 22207951
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
1-[(3,4-dimethoxyphenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-6,6-difluoro-1,4-diazepane
CID 143573169
1-[(4-fluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110398703
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 31690530
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
2-[[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one
CID 46103480

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane (CID 6734614) is 1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane is COc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane?
The InChIKey is JYJCSXNTCGPEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4S/c1-27-19-7-5-16(13-20(19)28-2)29(25,26)24-9-3-8-23(10-11-24)14-15-4-6-17(21)18(22)12-15/h4-7,12-13H,3,8-11,14H2,1-2H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane?
1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane has a molecular weight of 459.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 6734614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).