N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide

C14H20N2O3S — CID 60822722

IUPACN-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C14H20N2O3S/c1-16(2)10-9-15-20(18,19)14-8-5-7-13(12-14)6-3-4-11-17/h5,7-8,12,15,17H,4,9-11H2,1-2H3
InChIKeySGJLGVNTSQLYSE-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.26
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide

N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide (PubChem CID 60822722) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
PubChem CID60822722
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C14H20N2O3S/c1-16(2)10-9-15-20(18,19)14-8-5-7-13(12-14)6-3-4-11-17/h5,7-8,12,15,17H,4,9-11H2,1-2H3
InChIKeySGJLGVNTSQLYSE-UHFFFAOYSA-N
XLogP0.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.26
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-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823071
3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 60843908
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705
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-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986921
2-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N-methylpropanamide
CID 61466477
3-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015509
3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79377246
2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea
CID 83115510
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide (CID 60822722) is N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide is CN(C)CCNS(=O)(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The InChIKey is SGJLGVNTSQLYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-16(2)10-9-15-20(18,19)14-8-5-7-13(12-14)6-3-4-11-17/h5,7-8,12,15,17H,4,9-11H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 60822722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).