2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide

C12H12Cl2N2O4S — CID 60824762

IUPAC2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
SMILESCN(CC(N)=O)S(=O)(=O)c1c(Cl)cc(C#CCO)cc1Cl
InChIInChI=1S/C12H12Cl2N2O4S/c1-16(7-11(15)18)21(19,20)12-9(13)5-8(3-2-4-17)6-10(12)14/h5-6,17H,4,7H2,1H3,(H2,15,18)
InChIKeyQHPAGWXIGIBPAE-UHFFFAOYSA-N
MW351.21 g/mol
LogP0.44
Rot. Bonds4

About 2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide

2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide (PubChem CID 60824762) has the molecular formula C12H12Cl2N2O4S and a molecular weight of 351.21 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
PubChem CID60824762
Molecular FormulaC12H12Cl2N2O4S
Molecular Weight351.21 g/mol
Exact Mass349.99
IUPAC Name2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
SMILESCN(CC(N)=O)S(=O)(=O)c1c(Cl)cc(C#CCO)cc1Cl
InChIInChI=1S/C12H12Cl2N2O4S/c1-16(7-11(15)18)21(19,20)12-9(13)5-8(3-2-4-17)6-10(12)14/h5-6,17H,4,7H2,1H3,(H2,15,18)
InChIKeyQHPAGWXIGIBPAE-UHFFFAOYSA-N
XLogP0.44
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 50.44
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

2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 60845655
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926298
2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
CID 107650604
2,6-dichloro-N-ethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823183
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide
CID 76929365
3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824255
2-[(2,6-dichlorophenyl)sulfonyl-methylamino]acetic acid
CID 43091528
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823008
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60822912
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide
CID 60846042

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide?
The IUPAC name of 2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide (CID 60824762) is 2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide.
What is the SMILES notation for 2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide?
The canonical SMILES for 2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide is CN(CC(N)=O)S(=O)(=O)c1c(Cl)cc(C#CCO)cc1Cl.
What is the InChIKey of 2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide?
The InChIKey is QHPAGWXIGIBPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4S/c1-16(7-11(15)18)21(19,20)12-9(13)5-8(3-2-4-17)6-10(12)14/h5-6,17H,4,7H2,1H3,(H2,15,18).
What are the key properties of 2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide?
2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide has a molecular weight of 351.21 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide is sourced from PubChem (CID 60824762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).