5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide

C13H21BrN2O2S2 — CID 107165046

IUPAC5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide
SMILESCc1sc(Br)cc1S(=O)(=O)NCC1(C)CCN(C)CC1
InChIInChI=1S/C13H21BrN2O2S2/c1-10-11(8-12(14)19-10)20(17,18)15-9-13(2)4-6-16(3)7-5-13/h8,15H,4-7,9H2,1-3H3
InChIKeyHPONOOPEJBPAIL-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.83
Rot. Bonds4

About 5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide

5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide (PubChem CID 107165046) has the molecular formula C13H21BrN2O2S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide
PubChem CID107165046
Molecular FormulaC13H21BrN2O2S2
Molecular Weight381.36 g/mol
Exact Mass380.02
IUPAC Name5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide
SMILESCc1sc(Br)cc1S(=O)(=O)NCC1(C)CCN(C)CC1
InChIInChI=1S/C13H21BrN2O2S2/c1-10-11(8-12(14)19-10)20(17,18)15-9-13(2)4-6-16(3)7-5-13/h8,15H,4-7,9H2,1-3H3
InChIKeyHPONOOPEJBPAIL-UHFFFAOYSA-N
XLogP2.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methylthiophene-3-sulfonamide
CID 115456537
2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide
CID 107165035
5-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]-2-methylthiophene-3-sulfonamide
CID 113295045
N-[(1-aminocyclohexyl)methyl]-5-bromo-2-methylthiophene-3-sulfonamide;hydrochloride
CID 119958803
5-bromo-2-methyl-N-(1-methylcyclopropyl)thiophene-3-sulfonamide
CID 115690365
2-[1-[[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]methyl]cyclobutyl]acetic acid
CID 81165466
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylthiophene-3-sulfonamide
CID 113443450
5-bromo-N-(1-ethylcyclobutyl)-2-methylthiophene-3-sulfonamide
CID 115690387
5-bromo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)thiophene-3-sulfonamide
CID 102907721
5-bromo-2-methyl-N-(2-methylprop-2-enyl)thiophene-3-sulfonamide
CID 114616387
5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide
CID 113254406
5-bromo-2-methyl-N-(thian-4-ylmethyl)thiophene-3-sulfonamide
CID 115690359

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide?
The IUPAC name of 5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide (CID 107165046) is 5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide?
The canonical SMILES for 5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide is Cc1sc(Br)cc1S(=O)(=O)NCC1(C)CCN(C)CC1.
What is the InChIKey of 5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide?
The InChIKey is HPONOOPEJBPAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S2/c1-10-11(8-12(14)19-10)20(17,18)15-9-13(2)4-6-16(3)7-5-13/h8,15H,4-7,9H2,1-3H3.
What are the key properties of 5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide?
5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide has a molecular weight of 381.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 107165046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).