N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide

C14H21NO4S2 — CID 103834766

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCCSCCCO)c1
InChIInChI=1S/C14H21NO4S2/c1-2-14(17)12-5-3-6-13(11-12)21(18,19)15-7-10-20-9-4-8-16/h3,5-6,11,15-16H,2,4,7-10H2,1H3
InChIKeyACJXYWVIQHSSEH-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.67
Rot. Bonds10

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide (PubChem CID 103834766) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
PubChem CID103834766
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCCSCCCO)c1
InChIInChI=1S/C14H21NO4S2/c1-2-14(17)12-5-3-6-13(11-12)21(18,19)15-7-10-20-9-4-8-16/h3,5-6,11,15-16H,2,4,7-10H2,1H3
InChIKeyACJXYWVIQHSSEH-UHFFFAOYSA-N
XLogP1.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.67
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-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834850
3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 103823487
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
3-[(3-propanoylphenyl)sulfonylamino]propanamide
CID 60873632
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795
N-[2-(methylsulfamoyl)ethyl]-3-propanoylbenzenesulfonamide
CID 102675948
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
CID 115756365
N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide
CID 103836509
methyl 4-[2-(3-hydroxypropylsulfanyl)ethylsulfamoyl]benzoate
CID 103834885
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide (CID 103834766) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NCCSCCCO)c1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide?
The InChIKey is ACJXYWVIQHSSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-2-14(17)12-5-3-6-13(11-12)21(18,19)15-7-10-20-9-4-8-16/h3,5-6,11,15-16H,2,4,7-10H2,1H3.
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide has a molecular weight of 331.46 g/mol, XLogP of 1.67, 10 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]-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 103834766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).