1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane

C13H22N2O2S2 — CID 61383814

IUPAC1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCCCS(=O)(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C13H22N2O2S2/c1-2-11-19(16,17)15-7-4-6-14(8-9-15)12-13-5-3-10-18-13/h3,5,10H,2,4,6-9,11-12H2,1H3
InChIKeyIQQPTXYIZLSPCN-UHFFFAOYSA-N
MW302.46 g/mol
LogP2.00
Rot. Bonds5

About 1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane

1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 61383814) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID61383814
Molecular FormulaC13H22N2O2S2
Molecular Weight302.46 g/mol
Exact Mass302.11
IUPAC Name1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESCCCS(=O)(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C13H22N2O2S2/c1-2-11-19(16,17)15-7-4-6-14(8-9-15)12-13-5-3-10-18-13/h3,5,10H,2,4,6-9,11-12H2,1H3
InChIKeyIQQPTXYIZLSPCN-UHFFFAOYSA-N
XLogP2.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.00
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
1-(bromomethylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 83084047
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 56582044
5-[(4-propylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 141119383
1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 131936945
1,4-bis(propylsulfonyl)-1,4-diazepane
CID 52744132
1-propylsulfonyl-4-(thiophen-3-ylmethyl)piperazine
CID 770650
1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 80667707
5-tert-butyl-2-[(4-propylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
CID 95751860
1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-propylsulfonylpiperazine
CID 55573570
1-[(4-fluorophenyl)methyl]-4-propylsulfonylpiperazine
CID 770688
N-[2-(4-ethylpiperazin-1-yl)sulfonylethyl]-2-thiophen-2-ylacetamide;hydrochloride
CID 16881362

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane (CID 61383814) is 1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane is CCCS(=O)(=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is IQQPTXYIZLSPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-2-11-19(16,17)15-7-4-6-14(8-9-15)12-13-5-3-10-18-13/h3,5,10H,2,4,6-9,11-12H2,1H3.
What are the key properties of 1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane?
1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 302.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 61383814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).