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

C15H21NO3S — CID 60845622

IUPAC4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)C(C)C)ccc1C#CCO
InChIInChI=1S/C15H21NO3S/c1-11(2)13(4)16-20(18,19)15-8-7-14(6-5-9-17)12(3)10-15/h7-8,10-11,13,16-17H,9H2,1-4H3
InChIKeyLJMGZSSTWCRZPK-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.66
Rot. Bonds4

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

4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 60845622) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
PubChem CID60845622
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)C(C)C)ccc1C#CCO
InChIInChI=1S/C15H21NO3S/c1-11(2)13(4)16-20(18,19)15-8-7-14(6-5-9-17)12(3)10-15/h7-8,10-11,13,16-17H,9H2,1-4H3
InChIKeyLJMGZSSTWCRZPK-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.66
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

4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824265
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845276
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015386
4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 60823554
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 107651964
4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide
CID 61455678
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824572
N-cyclopropyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide
CID 54926200
3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466225
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 62691664

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (CID 60845622) is 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)C(C)C)ccc1C#CCO.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is LJMGZSSTWCRZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)13(4)16-20(18,19)15-8-7-14(6-5-9-17)12(3)10-15/h7-8,10-11,13,16-17H,9H2,1-4H3.
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 295.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60845622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).