2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide

C14H18N2O4S — CID 60824309

IUPAC2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNS(=O)(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C14H18N2O4S/c1-16(2)14(18)11-15-21(19,20)13-8-6-12(7-9-13)5-3-4-10-17/h6-9,15,17H,4,10-11H2,1-2H3
InChIKeyMVJSDDBNCCIWBO-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.21
Rot. Bonds5

About 2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide

2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide (PubChem CID 60824309) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide
PubChem CID60824309
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNS(=O)(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C14H18N2O4S/c1-16(2)14(18)11-15-21(19,20)13-8-6-12(7-9-13)5-3-4-10-17/h6-9,15,17H,4,10-11H2,1-2H3
InChIKeyMVJSDDBNCCIWBO-UHFFFAOYSA-N
XLogP-0.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.21
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

2-[[4-(aminomethyl)phenyl]sulfonylamino]-N,N-dimethylacetamide
CID 43310982
2-[[4-(4-chlorobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170468673
2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170467064
4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62335906
N,N-dimethyl-2-[(6-oxo-1H-pyridin-3-yl)sulfonylamino]acetamide
CID 43629293
4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 60824098
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822722
4-(4-hydroxybut-1-ynyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114550763
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445
N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823071
N-butyl-N-ethyl-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822914
5-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-hydroxybenzoic acid
CID 43214507

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide (CID 60824309) is 2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide is CN(C)C(=O)CNS(=O)(=O)c1ccc(C#CCCO)cc1.
What is the InChIKey of 2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide?
The InChIKey is MVJSDDBNCCIWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-16(2)14(18)11-15-21(19,20)13-8-6-12(7-9-13)5-3-4-10-17/h6-9,15,17H,4,10-11H2,1-2H3.
What are the key properties of 2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide?
2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide has a molecular weight of 310.38 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 60824309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).