N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide

C16H23NO3S — CID 60845648

IUPACN-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCCN(C(C)C)S(=O)(=O)c1cc(C#CCCO)ccc1C
InChIInChI=1S/C16H23NO3S/c1-5-17(13(2)3)21(19,20)16-12-15(8-6-7-11-18)10-9-14(16)4/h9-10,12-13,18H,5,7,11H2,1-4H3
InChIKeyYGPZZCZFWKUQSR-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.15
Rot. Bonds5

About N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide

N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 60845648) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID60845648
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCCN(C(C)C)S(=O)(=O)c1cc(C#CCCO)ccc1C
InChIInChI=1S/C16H23NO3S/c1-5-17(13(2)3)21(19,20)16-12-15(8-6-7-11-18)10-9-14(16)4/h9-10,12-13,18H,5,7,11H2,1-4H3
InChIKeyYGPZZCZFWKUQSR-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.15
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-methylbutan-2-yl)benzenesulfonamide
CID 60824779
N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
CID 54879954
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428714
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 60823191
2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]acetamide
CID 103103904
N-cyclopentyl-5-(4-hydroxybut-1-ynyl)-2-methylbenzenesulfonamide
CID 60824735
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503
5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 65311375
5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
5-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-ethyl-2-methylbenzenesulfonamide
CID 60846231

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide (CID 60845648) is N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide is CCN(C(C)C)S(=O)(=O)c1cc(C#CCCO)ccc1C.
What is the InChIKey of N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is YGPZZCZFWKUQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-5-17(13(2)3)21(19,20)16-12-15(8-6-7-11-18)10-9-14(16)4/h9-10,12-13,18H,5,7,11H2,1-4H3.
What are the key properties of N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide?
N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 60845648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).