N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide

C12H19NO5S3 — CID 103834805

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCSCCCO)cc1
InChIInChI=1S/C12H19NO5S3/c1-20(15,16)11-3-5-12(6-4-11)21(17,18)13-7-10-19-9-2-8-14/h3-6,13-14H,2,7-10H2,1H3
InChIKeyJNXRIZMBHOLOCU-UHFFFAOYSA-N
MW353.49 g/mol
LogP0.48
Rot. Bonds9

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 103834805) has the molecular formula C12H19NO5S3 and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID103834805
Molecular FormulaC12H19NO5S3
Molecular Weight353.49 g/mol
Exact Mass353.04
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCSCCCO)cc1
InChIInChI=1S/C12H19NO5S3/c1-20(15,16)11-3-5-12(6-4-11)21(17,18)13-7-10-19-9-2-8-14/h3-6,13-14H,2,7-10H2,1H3
InChIKeyJNXRIZMBHOLOCU-UHFFFAOYSA-N
XLogP0.48
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 103834739
methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate
CID 103834885
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide
CID 103834889
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788
3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834850
3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834864
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
CID 103834766
2,6-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834827
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 103800664
4-N-(3-hydroxypropyl)-1-N-methylbenzene-1,4-disulfonamide
CID 43501515
N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 166199176
2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 114269329

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide (CID 103834805) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)NCCSCCCO)cc1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is JNXRIZMBHOLOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S3/c1-20(15,16)11-3-5-12(6-4-11)21(17,18)13-7-10-19-9-2-8-14/h3-6,13-14H,2,7-10H2,1H3.
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 353.49 g/mol, XLogP of 0.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 103834805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).