3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide

C15H21NO4S — CID 79377246

IUPAC3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H21NO4S/c1-15(2,18)12-16(3)21(19,20)14-9-6-8-13(11-14)7-4-5-10-17/h6,8-9,11,17-18H,5,10,12H2,1-3H3
InChIKeyCAUCZOJYDMCHRT-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.81
Rot. Bonds5

About 3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide

3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide (PubChem CID 79377246) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
PubChem CID79377246
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H21NO4S/c1-15(2,18)12-16(3)21(19,20)14-9-6-8-13(11-14)7-4-5-10-17/h6,8-9,11,17-18H,5,10,12H2,1-3H3
InChIKeyCAUCZOJYDMCHRT-UHFFFAOYSA-N
XLogP0.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986921
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60981199
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60844426
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822722
N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60845310
N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823071
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-propanoylbenzenesulfonamide
CID 79376544
3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651653
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926862
3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide
CID 106917715

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide (CID 79377246) is 3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide is CN(CC(C)(C)O)S(=O)(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
The InChIKey is CAUCZOJYDMCHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,18)12-16(3)21(19,20)14-9-6-8-13(11-14)7-4-5-10-17/h6,8-9,11,17-18H,5,10,12H2,1-3H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide?
3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 79377246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).