1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride

C10H16BrClN2O2S2 — CID 119963191

IUPAC1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCc1sc(Br)cc1S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C10H15BrN2O2S2.ClH/c1-8-9(7-10(11)16-8)17(14,15)13-5-2-3-12-4-6-13;/h7,12H,2-6H2,1H3;1H
InChIKeyDJQSHNCNMRIPAS-UHFFFAOYSA-N
MW375.74 g/mol
LogP2.22
Rot. Bonds2

About 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride

1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963191) has the molecular formula C10H16BrClN2O2S2 and a molecular weight of 375.74 g/mol. Its IUPAC name is 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963191
Molecular FormulaC10H16BrClN2O2S2
Molecular Weight375.74 g/mol
Exact Mass373.95
IUPAC Name1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCc1sc(Br)cc1S(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C10H15BrN2O2S2.ClH/c1-8-9(7-10(11)16-8)17(14,15)13-5-2-3-12-4-6-13;/h7,12H,2-6H2,1H3;1H
InChIKeyDJQSHNCNMRIPAS-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidine
CID 80672715
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
CID 124517202
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342
1-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 28973443
1-(2,5-dibromothiophen-3-yl)sulfonylpyrrolidine
CID 60652131
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725578
1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960931
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidine
CID 718928
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119987415
1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 120999360
1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124517199
[4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 166234359

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride (CID 119963191) is 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride is Cc1sc(Br)cc1S(=O)(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is DJQSHNCNMRIPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S2.ClH/c1-8-9(7-10(11)16-8)17(14,15)13-5-2-3-12-4-6-13;/h7,12H,2-6H2,1H3;1H.
What are the key properties of 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride?
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 375.74 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).