3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide

C12H19NO3S2 — CID 114128483

IUPAC3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
SMILESCSCCCCCNS(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C12H19NO3S2/c1-17-9-4-2-3-8-13-18(15,16)12-7-5-6-11(14)10-12/h5-7,10,13-14H,2-4,8-9H2,1H3
InChIKeyWFUNBCQHGVOEJG-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.20
Rot. Bonds8

About 3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide

3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide (PubChem CID 114128483) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
PubChem CID114128483
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
SMILESCSCCCCCNS(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C12H19NO3S2/c1-17-9-4-2-3-8-13-18(15,16)12-7-5-6-11(14)10-12/h5-7,10,13-14H,2-4,8-9H2,1H3
InChIKeyWFUNBCQHGVOEJG-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
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

3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 115638737
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
3-hydroxy-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106340026
3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077992
3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960305
3-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63983724
2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid
CID 104655035
3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63957668
3-hydroxy-N-(5-methylsulfanylpentyl)benzamide
CID 104927044
3-hydroxy-N-methylbenzenesulfonamide
CID 20621554
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371
3-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 69467627

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The IUPAC name of 3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide (CID 114128483) is 3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide.
What is the SMILES notation for 3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The canonical SMILES for 3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide is CSCCCCCNS(=O)(=O)c1cccc(O)c1.
What is the InChIKey of 3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The InChIKey is WFUNBCQHGVOEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-17-9-4-2-3-8-13-18(15,16)12-7-5-6-11(14)10-12/h5-7,10,13-14H,2-4,8-9H2,1H3.
What are the key properties of 3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide?
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide has a molecular weight of 289.42 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide is sourced from PubChem (CID 114128483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).