1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride

C11H19ClN2O2S2 — CID 120999403

IUPAC1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(CCc1cccs1)N1CCCNCC1
InChIInChI=1S/C11H18N2O2S2.ClH/c14-17(15,10-4-11-3-1-9-16-11)13-7-2-5-12-6-8-13;/h1,3,9,12H,2,4-8,10H2;1H
InChIKeyBTWIMLUSPCBQRI-UHFFFAOYSA-N
MW310.87 g/mol
LogP1.34
Rot. Bonds4

About 1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride

1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride (PubChem CID 120999403) has the molecular formula C11H19ClN2O2S2 and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride
PubChem CID120999403
Molecular FormulaC11H19ClN2O2S2
Molecular Weight310.87 g/mol
Exact Mass310.06
IUPAC Name1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(CCc1cccs1)N1CCCNCC1
InChIInChI=1S/C11H18N2O2S2.ClH/c14-17(15,10-4-11-3-1-9-16-11)13-7-2-5-12-6-8-13;/h1,3,9,12H,2,4-8,10H2;1H
InChIKeyBTWIMLUSPCBQRI-UHFFFAOYSA-N
XLogP1.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-piperazin-1-ylethyl)-2-thiophen-2-ylethanesulfonamide
CID 120874591
N-cyclopropyl-N-(thiophen-2-ylmethyl)piperazine-1-sulfonamide
CID 61253694
(1S)-2,2-diethyl-4-(2-thiophen-2-ylethylsulfonyl)-1,4-thiazinane 1-oxide
CID 99844031
2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine
CID 62833124
1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 61383814
N-piperidin-4-yl-2-thiophen-2-ylethanesulfonamide
CID 120874425
1-thiophen-2-ylsulfonylpiperazine
CID 3865892
N-methyl-1-[1-(2-thiophen-2-ylethylsulfonyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 120875472
4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine
CID 99844030
1-(thiophen-2-ylmethyl)piperazine
CID 566208
1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone
CID 79476598
(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid
CID 122104892

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride (CID 120999403) is 1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride is Cl.O=S(=O)(CCc1cccs1)N1CCCNCC1.
What is the InChIKey of 1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride?
The InChIKey is BTWIMLUSPCBQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2.ClH/c14-17(15,10-4-11-3-1-9-16-11)13-7-2-5-12-6-8-13;/h1,3,9,12H,2,4-8,10H2;1H.
What are the key properties of 1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride?
1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-ylethylsulfonyl)-1,4-diazepane;hydrochloride is sourced from PubChem (CID 120999403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).