5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide

C16H23NO3S — CID 60824779

IUPAC5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N(C)C(C)C(C)C
InChIInChI=1S/C16H23NO3S/c1-12(2)14(4)17(5)21(19,20)16-11-15(7-6-10-18)9-8-13(16)3/h8-9,11-12,14,18H,10H2,1-5H3
InChIKeyVSNVMDDKVOQGSX-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.00
Rot. Bonds4

About 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide

5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 60824779) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
PubChem CID60824779
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N(C)C(C)C(C)C
InChIInChI=1S/C16H23NO3S/c1-12(2)14(4)17(5)21(19,20)16-11-15(7-6-10-18)9-8-13(16)3/h8-9,11-12,14,18H,10H2,1-5H3
InChIKeyVSNVMDDKVOQGSX-UHFFFAOYSA-N
XLogP2.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 60824774
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428714
N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
CID 54879954
5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 60845648
2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]acetamide
CID 103103904
3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
CID 60824742
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 60844937
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylpyrrolidine-3,4-diol
CID 106673160
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104764981
3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60823863

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide (CID 60824779) is 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide is Cc1ccc(C#CCO)cc1S(=O)(=O)N(C)C(C)C(C)C.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is VSNVMDDKVOQGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(2)14(4)17(5)21(19,20)16-11-15(7-6-10-18)9-8-13(16)3/h8-9,11-12,14,18H,10H2,1-5H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60824779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).