3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide

C15H21NO4S — CID 60845276

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C(C)C)cc1C#CCO
InChIInChI=1S/C15H21NO4S/c1-11(2)12(3)16-21(18,19)14-7-8-15(20-4)13(10-14)6-5-9-17/h7-8,10-12,16-17H,9H2,1-4H3
InChIKeyGFYTZLAXGVVKPP-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.36
Rot. Bonds5

About 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 60845276) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
PubChem CID60845276
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C(C)C)cc1C#CCO
InChIInChI=1S/C15H21NO4S/c1-11(2)12(3)16-21(18,19)14-7-8-15(20-4)13(10-14)6-5-9-17/h7-8,10-12,16-17H,9H2,1-4H3
InChIKeyGFYTZLAXGVVKPP-UHFFFAOYSA-N
XLogP1.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.36
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-methylbenzenesulfonamide
CID 60823493
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845622
N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60823808
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60824012
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60844281
4-methoxy-N-[(2R)-3-methylbutan-2-yl]-3-propan-2-ylbenzenesulfonamide
CID 100570121
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
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824265
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 64598050
3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466225

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide (CID 60845276) is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)C(C)C)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is GFYTZLAXGVVKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)12(3)16-21(18,19)14-7-8-15(20-4)13(10-14)6-5-9-17/h7-8,10-12,16-17H,9H2,1-4H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide?
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 1.36, 5 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-(3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60845276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).