N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide

C11H17NO3S2 — CID 71688888

IUPACN-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide
SMILESCSCc1cccc(S(=O)(=O)NCCCO)c1
InChIInChI=1S/C11H17NO3S2/c1-16-9-10-4-2-5-11(8-10)17(14,15)12-6-3-7-13/h2,4-5,8,12-13H,3,6-7,9H2,1H3
InChIKeyLPHVQBAKXSXGRF-UHFFFAOYSA-N
MW275.39 g/mol
LogP1.21
Rot. Bonds7

About N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide

N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide (PubChem CID 71688888) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide
PubChem CID71688888
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC NameN-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide
SMILESCSCc1cccc(S(=O)(=O)NCCCO)c1
InChIInChI=1S/C11H17NO3S2/c1-16-9-10-4-2-5-11(8-10)17(14,15)12-6-3-7-13/h2,4-5,8,12-13H,3,6-7,9H2,1H3
InChIKeyLPHVQBAKXSXGRF-UHFFFAOYSA-N
XLogP1.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.21
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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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide?
The IUPAC name of N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide (CID 71688888) is N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide?
The canonical SMILES for N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide is CSCc1cccc(S(=O)(=O)NCCCO)c1.
What is the InChIKey of N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide?
The InChIKey is LPHVQBAKXSXGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-16-9-10-4-2-5-11(8-10)17(14,15)12-6-3-7-13/h2,4-5,8,12-13H,3,6-7,9H2,1H3.
What are the key properties of N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide?
N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide has a molecular weight of 275.39 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide is sourced from PubChem (CID 71688888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).