N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide

C9H14BrNO4S3 — CID 55174854

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide
SMILESCN(Cc1csc(Br)c1)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H14BrNO4S3/c1-11(6-8-5-9(10)16-7-8)18(14,15)4-3-17(2,12)13/h5,7H,3-4,6H2,1-2H3
InChIKeyIOEWPUNGGZMVQA-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.32
Rot. Bonds6

About N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide (PubChem CID 55174854) has the molecular formula C9H14BrNO4S3 and a molecular weight of 376.32 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide
PubChem CID55174854
Molecular FormulaC9H14BrNO4S3
Molecular Weight376.32 g/mol
Exact Mass374.93
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide
SMILESCN(Cc1csc(Br)c1)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H14BrNO4S3/c1-11(6-8-5-9(10)16-7-8)18(14,15)4-3-17(2,12)13/h5,7H,3-4,6H2,1-2H3
InChIKeyIOEWPUNGGZMVQA-UHFFFAOYSA-N
XLogP1.32
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methylthiophene-2-sulfonamide
CID 54982582
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 54986731
3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide
CID 62956908
2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide
CID 103171374
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,4-dimethylthiophene-2-sulfonamide
CID 79988961
2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-sulfonamide
CID 63944435
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 61020534
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(methylamino)pyridine-2-sulfonamide
CID 103305490
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-1,3-thiazole-5-sulfonamide
CID 54987200
1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002956
N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-3-sulfonamide
CID 54987021
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide (CID 55174854) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide is CN(Cc1csc(Br)c1)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide?
The InChIKey is IOEWPUNGGZMVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO4S3/c1-11(6-8-5-9(10)16-7-8)18(14,15)4-3-17(2,12)13/h5,7H,3-4,6H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide?
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide has a molecular weight of 376.32 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 55174854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).