4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide

C15H21NO4S — CID 61455678

IUPAC4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C#CCO)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-12-10-15(8-7-14(12)6-5-9-17)21(18,19)16(3)13(2)11-20-4/h7-8,10,13,17H,9,11H2,1-4H3
InChIKeyRAUKYWXQTIGPDJ-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.99
Rot. Bonds5

About 4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide

4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide (PubChem CID 61455678) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide
PubChem CID61455678
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C#CCO)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-12-10-15(8-7-14(12)6-5-9-17)21(18,19)16(3)13(2)11-20-4/h7-8,10,13,17H,9,11H2,1-4H3
InChIKeyRAUKYWXQTIGPDJ-UHFFFAOYSA-N
XLogP0.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 60823554
4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,3-dimethylbenzenesulfonamide
CID 61428457
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107652725
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824265
N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide
CID 60844950
3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 54876161
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845622
3-(1-hydroxyethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61455972
4-cyano-N,3-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106833012
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61114511
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide (CID 61455678) is 4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide is COCC(C)N(C)S(=O)(=O)c1ccc(C#CCO)c(C)c1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide?
The InChIKey is RAUKYWXQTIGPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-10-15(8-7-14(12)6-5-9-17)21(18,19)16(3)13(2)11-20-4/h7-8,10,13,17H,9,11H2,1-4H3.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide?
4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 61455678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).