5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide

C13H22BrN3O2S2 — CID 106082684

IUPAC5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide
SMILESCN1CCC(CCNS(=O)(=O)c2cc(CN)sc2Br)CC1
InChIInChI=1S/C13H22BrN3O2S2/c1-17-6-3-10(4-7-17)2-5-16-21(18,19)12-8-11(9-15)20-13(12)14/h8,10,16H,2-7,9,15H2,1H3
InChIKeyVHURZVDMLKTLRZ-UHFFFAOYSA-N
MW396.38 g/mol
LogP1.98
Rot. Bonds6

About 5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide

5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide (PubChem CID 106082684) has the molecular formula C13H22BrN3O2S2 and a molecular weight of 396.38 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide
PubChem CID106082684
Molecular FormulaC13H22BrN3O2S2
Molecular Weight396.38 g/mol
Exact Mass395.03
IUPAC Name5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide
SMILESCN1CCC(CCNS(=O)(=O)c2cc(CN)sc2Br)CC1
InChIInChI=1S/C13H22BrN3O2S2/c1-17-6-3-10(4-7-17)2-5-16-21(18,19)12-8-11(9-15)20-13(12)14/h8,10,16H,2-7,9,15H2,1H3
InChIKeyVHURZVDMLKTLRZ-UHFFFAOYSA-N
XLogP1.98
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-2-bromo-N-[2-(dimethylamino)ethyl]thiophene-3-sulfonamide
CID 114138920
5-(aminomethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]furan-2-sulfonamide
CID 114516893
5-(aminomethyl)-2-bromo-N-(2-ethoxyethyl)thiophene-3-sulfonamide
CID 106020201
5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid
CID 60921143
4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
CID 114514910
5-(aminomethyl)-2-bromo-N-[4-(dimethylamino)butyl]thiophene-3-sulfonamide
CID 106051850
4-amino-2-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
CID 114514907
5-(aminomethyl)-2-bromo-N-(1-cyclopropylethyl)thiophene-3-sulfonamide
CID 114134381
2,5-dichloro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
CID 50875284
[5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine
CID 79166086
2-(aminomethyl)-4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide
CID 106082660
5-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 114515088

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide (CID 106082684) is 5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide is CN1CCC(CCNS(=O)(=O)c2cc(CN)sc2Br)CC1.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide?
The InChIKey is VHURZVDMLKTLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2S2/c1-17-6-3-10(4-7-17)2-5-16-21(18,19)12-8-11(9-15)20-13(12)14/h8,10,16H,2-7,9,15H2,1H3.
What are the key properties of 5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide?
5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide has a molecular weight of 396.38 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106082684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).