3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide

C11H13NO3S — CID 60824271

IUPAC3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C11H13NO3S/c1-12-16(14,15)11-7-4-6-10(9-11)5-2-3-8-13/h4,6-7,9,12-13H,3,8H2,1H3
InChIKeyNRDJNCCFSIZNAH-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.33
Rot. Bonds3

About 3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide

3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 60824271) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID60824271
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C11H13NO3S/c1-12-16(14,15)11-7-4-6-10(9-11)5-2-3-8-13/h4,6-7,9,12-13H,3,8H2,1H3
InChIKeyNRDJNCCFSIZNAH-UHFFFAOYSA-N
XLogP0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N-methylpropanamide
CID 61466477
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822722
N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823071
3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 60843908
3-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015509
3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913905
3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
CID 60823700
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60981199
3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913929
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60844426
3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466225

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide (CID 60824271) is 3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is NRDJNCCFSIZNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-12-16(14,15)11-7-4-6-10(9-11)5-2-3-8-13/h4,6-7,9,12-13H,3,8H2,1H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 239.30 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 60824271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).