1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

C17H20Cl2N2O2S2 — CID 56582044

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(Cc1ccc(Cl)c(Cl)c1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H20Cl2N2O2S2/c18-16-5-4-14(11-17(16)19)13-25(22,23)21-7-2-6-20(8-9-21)12-15-3-1-10-24-15/h1,3-5,10-11H,2,6-9,12-13H2
InChIKeyDDFHBBRYQVZAEA-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.09
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 56582044) has the molecular formula C17H20Cl2N2O2S2 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID56582044
Molecular FormulaC17H20Cl2N2O2S2
Molecular Weight419.40 g/mol
Exact Mass418.03
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(Cc1ccc(Cl)c(Cl)c1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H20Cl2N2O2S2/c18-16-5-4-14(11-17(16)19)13-25(22,23)21-7-2-6-20(8-9-21)12-15-3-1-10-24-15/h1,3-5,10-11H,2,6-9,12-13H2
InChIKeyDDFHBBRYQVZAEA-UHFFFAOYSA-N
XLogP4.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 55245637
4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56581944
1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 61383814
1-(bromomethylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 83084047
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987
1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 131936945
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazine
CID 30172890
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 56582049
5-[(3,4-dichlorophenyl)methylsulfonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 56514315
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 31690530
1-[(3,4-dichlorophenyl)methylsulfonyl]piperazine
CID 119961725
1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 80667707

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane (CID 56582044) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane is O=S(=O)(Cc1ccc(Cl)c(Cl)c1)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is DDFHBBRYQVZAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2S2/c18-16-5-4-14(11-17(16)19)13-25(22,23)21-7-2-6-20(8-9-21)12-15-3-1-10-24-15/h1,3-5,10-11H,2,6-9,12-13H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane?
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 419.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 56582044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).