3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide

C11H13NO4S — CID 60823493

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC)c(C#CCO)c1
InChIInChI=1S/C11H13NO4S/c1-12-17(14,15)10-5-6-11(16-2)9(8-10)4-3-7-13/h5-6,8,12-13H,7H2,1-2H3
InChIKeyVJPKYKDNPIWPIO-UHFFFAOYSA-N
MW255.29 g/mol
LogP-0.05
Rot. Bonds3

About 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 60823493) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
PubChem CID60823493
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC)c(C#CCO)c1
InChIInChI=1S/C11H13NO4S/c1-12-17(14,15)10-5-6-11(16-2)9(8-10)4-3-7-13/h5-6,8,12-13H,7H2,1-2H3
InChIKeyVJPKYKDNPIWPIO-UHFFFAOYSA-N
XLogP-0.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845276
N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60823808
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60824012
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60823937
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60961983
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzenesulfonamide
CID 60844074
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide
CID 60844092
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014
3-[4-methoxy-3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811863
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60844281

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide (CID 60823493) is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(OC)c(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is VJPKYKDNPIWPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-12-17(14,15)10-5-6-11(16-2)9(8-10)4-3-7-13/h5-6,8,12-13H,7H2,1-2H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide?
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 255.29 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 60823493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).