N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide

C14H23NO3S2 — CID 103834739

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCSCCCO)cc1
InChIInChI=1S/C14H23NO3S2/c1-12(2)13-4-6-14(7-5-13)20(17,18)15-8-11-19-10-3-9-16/h4-7,12,15-16H,3,8-11H2,1-2H3
InChIKeyZBCVKQKOFJHWNH-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.20
Rot. Bonds9

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

N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 103834739) has the molecular formula C14H23NO3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID103834739
Molecular FormulaC14H23NO3S2
Molecular Weight317.48 g/mol
Exact Mass317.11
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCSCCCO)cc1
InChIInChI=1S/C14H23NO3S2/c1-12(2)13-4-6-14(7-5-13)20(17,18)15-8-11-19-10-3-9-16/h4-7,12,15-16H,3,8-11H2,1-2H3
InChIKeyZBCVKQKOFJHWNH-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.20
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

N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
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
N-(3-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
CID 64913123
3-chloro-4-cyano-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834864
3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834850
N-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]acetamide
CID 31481872
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
CID 103834766
N-[2-(ethylamino)ethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119973798
2,6-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834827
4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71079087

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide (CID 103834739) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCCSCCCO)cc1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is ZBCVKQKOFJHWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S2/c1-12(2)13-4-6-14(7-5-13)20(17,18)15-8-11-19-10-3-9-16/h4-7,12,15-16H,3,8-11H2,1-2H3.
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 317.48 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 103834739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).