2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide

C16H23NO3S — CID 60824488

IUPAC2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1ccccc1C#CCCO
InChIInChI=1S/C16H23NO3S/c1-13(2)12-14(3)17-21(19,20)16-10-5-4-8-15(16)9-6-7-11-18/h4-5,8,10,13-14,17-18H,7,11-12H2,1-3H3
InChIKeyPICLOSIDAKTVSB-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.13
Rot. Bonds6

About 2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide

2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide (PubChem CID 60824488) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
PubChem CID60824488
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1ccccc1C#CCCO
InChIInChI=1S/C16H23NO3S/c1-13(2)12-14(3)17-21(19,20)16-10-5-4-8-15(16)9-6-7-11-18/h4-5,8,10,13-14,17-18H,7,11-12H2,1-3H3
InChIKeyPICLOSIDAKTVSB-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.13
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-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 54926762
2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60823050
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60845298
2-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015263
2-(4-hydroxybut-1-ynyl)-N-pyridin-2-ylbenzenesulfonamide
CID 60824893
2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64605123
2-(4-hydroxybut-1-ynyl)-N-morpholin-4-ylbenzenesulfonamide
CID 83016802
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048095
2-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
CID 60823701
N-hexan-3-yl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 62094388
2-amino-N-(4-hydroxypentan-2-yl)benzenesulfonamide
CID 113375971
2-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83023747

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide (CID 60824488) is 2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide is CC(C)CC(C)NS(=O)(=O)c1ccccc1C#CCCO.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is PICLOSIDAKTVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-13(2)12-14(3)17-21(19,20)16-10-5-4-8-15(16)9-6-7-11-18/h4-5,8,10,13-14,17-18H,7,11-12H2,1-3H3.
What are the key properties of 2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide?
2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60824488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).