1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride

C12H19BrClN3O3S2 — CID 120705093

IUPAC1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1.Cl
InChIInChI=1S/C12H18BrN3O3S2.ClH/c1-14-9-11(17)15-5-2-6-16(8-7-15)21(18,19)12-4-3-10(13)20-12;/h3-4,14H,2,5-9H2,1H3;1H
InChIKeyFNHZLVNGOOYRMZ-UHFFFAOYSA-N
MW432.79 g/mol
LogP1.37
Rot. Bonds4

About 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride

1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride (PubChem CID 120705093) has the molecular formula C12H19BrClN3O3S2 and a molecular weight of 432.79 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
PubChem CID120705093
Molecular FormulaC12H19BrClN3O3S2
Molecular Weight432.79 g/mol
Exact Mass430.97
IUPAC Name1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1.Cl
InChIInChI=1S/C12H18BrN3O3S2.ClH/c1-14-9-11(17)15-5-2-6-16(8-7-15)21(18,19)12-4-3-10(13)20-12;/h3-4,14H,2,5-9H2,1H3;1H
InChIKeyFNHZLVNGOOYRMZ-UHFFFAOYSA-N
XLogP1.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride with MolForge

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Related Compounds

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 166406230
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 17145704
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55774135
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119766137
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 8685029
5-bromo-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride (CID 120705093) is 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride is CNCC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)s2)CC1.Cl.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride?
The InChIKey is FNHZLVNGOOYRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3S2.ClH/c1-14-9-11(17)15-5-2-6-16(8-7-15)21(18,19)12-4-3-10(13)20-12;/h3-4,14H,2,5-9H2,1H3;1H.
What are the key properties of 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride?
1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride has a molecular weight of 432.79 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone;hydrochloride is sourced from PubChem (CID 120705093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).