2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide

C11H15BrClNO3S2 — CID 114269329

IUPAC2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSCCCO)c1c(Cl)cccc1Br
InChIInChI=1S/C11H15BrClNO3S2/c12-9-3-1-4-10(13)11(9)19(16,17)14-5-8-18-7-2-6-15/h1,3-4,14-15H,2,5-8H2
InChIKeyKADYGHTYYKOAMN-UHFFFAOYSA-N
MW388.74 g/mol
LogP2.50
Rot. Bonds8

About 2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide

2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 114269329) has the molecular formula C11H15BrClNO3S2 and a molecular weight of 388.74 g/mol. Its IUPAC name is 2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
PubChem CID114269329
Molecular FormulaC11H15BrClNO3S2
Molecular Weight388.74 g/mol
Exact Mass386.94
IUPAC Name2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSCCCO)c1c(Cl)cccc1Br
InChIInChI=1S/C11H15BrClNO3S2/c12-9-3-1-4-10(13)11(9)19(16,17)14-5-8-18-7-2-6-15/h1,3-4,14-15H,2,5-8H2
InChIKeyKADYGHTYYKOAMN-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.74
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834827
3-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-sulfonamide
CID 103834752
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide
CID 130506038
2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide
CID 130505982
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 103834739
3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834864
3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834850
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide
CID 113240021
2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 106308718
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
CID 103834766
2,6-dichloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606022

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide (CID 114269329) is 2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide is O=S(=O)(NCCSCCCO)c1c(Cl)cccc1Br.
What is the InChIKey of 2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is KADYGHTYYKOAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO3S2/c12-9-3-1-4-10(13)11(9)19(16,17)14-5-8-18-7-2-6-15/h1,3-4,14-15H,2,5-8H2.
What are the key properties of 2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide?
2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 388.74 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 114269329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).