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

C14H23NO4S2 — CID 103834889

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCCSCCCO)cc1
InChIInChI=1S/C14H23NO4S2/c1-2-10-19-13-4-6-14(7-5-13)21(17,18)15-8-12-20-11-3-9-16/h4-7,15-16H,2-3,8-12H2,1H3
InChIKeyMICKVUPPJOUGIB-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.87
Rot. Bonds11

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

N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide (PubChem CID 103834889) has the molecular formula C14H23NO4S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide
PubChem CID103834889
Molecular FormulaC14H23NO4S2
Molecular Weight333.48 g/mol
Exact Mass333.11
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCCSCCCO)cc1
InChIInChI=1S/C14H23NO4S2/c1-2-10-19-13-4-6-14(7-5-13)21(17,18)15-8-12-20-11-3-9-16/h4-7,15-16H,2-3,8-12H2,1H3
InChIKeyMICKVUPPJOUGIB-UHFFFAOYSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.87
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

N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate
CID 103834885
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 103834739
4-ethoxy-N-(3-hydroxypropyl)benzenesulfonamide
CID 6460242
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
N-[2-(ethylamino)ethyl]-4-propoxybenzenesulfonamide
CID 55100491
N-[2-[(4-propoxyphenyl)sulfonylamino]ethyl]acetamide
CID 47173310
4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063766
N-[2-(methylamino)ethyl]-4-pentoxybenzenesulfonamide
CID 119973145
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-propoxybenzenesulfonamide
CID 90523134
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788
4-[2-(ethylamino)ethoxy]-N-pentylbenzenesulfonamide
CID 106058279

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide (CID 103834889) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCCSCCCO)cc1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide?
The InChIKey is MICKVUPPJOUGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S2/c1-2-10-19-13-4-6-14(7-5-13)21(17,18)15-8-12-20-11-3-9-16/h4-7,15-16H,2-3,8-12H2,1H3.
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide has a molecular weight of 333.48 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propoxybenzenesulfonamide is sourced from PubChem (CID 103834889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).