4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide

C13H17BrN2O3S2 — CID 27234339

IUPAC4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCSCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3S2/c1-15(10-13(17)16-6-8-20-9-7-16)21(18,19)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3
InChIKeyGXRFMJZBUYJOQV-UHFFFAOYSA-N
MW393.33 g/mol
LogP1.64
Rot. Bonds4

About 4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide

4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide (PubChem CID 27234339) has the molecular formula C13H17BrN2O3S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide
PubChem CID27234339
Molecular FormulaC13H17BrN2O3S2
Molecular Weight393.33 g/mol
Exact Mass391.99
IUPAC Name4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCSCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3S2/c1-15(10-13(17)16-6-8-20-9-7-16)21(18,19)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3
InChIKeyGXRFMJZBUYJOQV-UHFFFAOYSA-N
XLogP1.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-Bis[(4-bromophenyl)sulfonyl]piperazine-2,5-dione
CID 145973991
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16275284
4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1329463
Cambridge id 7075167
CID 1331151
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone
CID 2641842
2-{4-[(4-Bromophenyl)sulfonyl]piperazin-1-yl}acetamide
CID 3654687
1-[4-[2-(4-Bromophenyl)sulfonylethyl]piperazin-1-yl]ethanone
CID 8904114
N~2~-[(4-bromophenyl)sulfonyl]-N~2~-ethylglycinamide
CID 1250409
4-bromo-N-ethyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 2988513
1-[4-(3-Bromophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 16310378
2-[4-(4-Bromophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 18078512
N-[3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]methanesulfonamide
CID 32157329

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide (CID 27234339) is 4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide is CN(CC(=O)N1CCSCC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide?
The InChIKey is GXRFMJZBUYJOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S2/c1-15(10-13(17)16-6-8-20-9-7-16)21(18,19)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3.
What are the key properties of 4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide?
4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 393.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-(2-oxo-2-thiomorpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 27234339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).