3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide

C9H14BrNO3S3 — CID 103834752

IUPAC3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCSCCCO)c1sccc1Br
InChIInChI=1S/C9H14BrNO3S3/c10-8-2-6-16-9(8)17(13,14)11-3-7-15-5-1-4-12/h2,6,11-12H,1,3-5,7H2
InChIKeyXKTDCONRHGGSHC-UHFFFAOYSA-N
MW360.32 g/mol
LogP1.90
Rot. Bonds8

About 3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide

3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide (PubChem CID 103834752) has the molecular formula C9H14BrNO3S3 and a molecular weight of 360.32 g/mol. Its IUPAC name is 3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide
PubChem CID103834752
Molecular FormulaC9H14BrNO3S3
Molecular Weight360.32 g/mol
Exact Mass358.93
IUPAC Name3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCSCCCO)c1sccc1Br
InChIInChI=1S/C9H14BrNO3S3/c10-8-2-6-16-9(8)17(13,14)11-3-7-15-5-1-4-12/h2,6,11-12H,1,3-5,7H2
InChIKeyXKTDCONRHGGSHC-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[2-(2-hydroxyethoxy)ethyl]thiophene-2-sulfonamide
CID 61456223
3-bromo-N-(5-hydroxy-4-methylpentyl)thiophene-2-sulfonamide
CID 103858901
3-bromo-N-[3-(methylamino)propyl]thiophene-2-sulfonamide;hydrochloride
CID 119964647
2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 114269329
2-[(3-bromothiophen-2-yl)sulfonylamino]ethanethioamide
CID 61457900
3-bromo-N-ethylthiophene-2-sulfonamide
CID 61072476
2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 106308718
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
CID 115717854
3-bromo-N-[3-(2-bromoethoxy)propyl]thiophene-2-sulfonamide
CID 106304866
2,6-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834827
4-[(3-bromothiophen-2-yl)sulfonylamino]-N-cyclopropylbutanamide
CID 112732422

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide (CID 103834752) is 3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide is O=S(=O)(NCCSCCCO)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide?
The InChIKey is XKTDCONRHGGSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO3S3/c10-8-2-6-16-9(8)17(13,14)11-3-7-15-5-1-4-12/h2,6,11-12H,1,3-5,7H2.
What are the key properties of 3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide?
3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide has a molecular weight of 360.32 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 103834752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).