2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide

C14H22N2O4S — CID 60873816

IUPAC2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCCC(O)c1cccc(S(=O)(=O)N(C)CC(=O)N(C)C)c1
InChIInChI=1S/C14H22N2O4S/c1-5-13(17)11-7-6-8-12(9-11)21(19,20)16(4)10-14(18)15(2)3/h6-9,13,17H,5,10H2,1-4H3
InChIKeyVRSFCXOIUWNIKV-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.84
Rot. Bonds6

About 2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide

2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide (PubChem CID 60873816) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
PubChem CID60873816
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCCC(O)c1cccc(S(=O)(=O)N(C)CC(=O)N(C)C)c1
InChIInChI=1S/C14H22N2O4S/c1-5-13(17)11-7-6-8-12(9-11)21(19,20)16(4)10-14(18)15(2)3/h6-9,13,17H,5,10H2,1-4H3
InChIKeyVRSFCXOIUWNIKV-UHFFFAOYSA-N
XLogP0.84
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-hydroxypropyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63858508
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
N-(1-cyclopropylethyl)-3-(1-hydroxypropyl)-N-methylbenzenesulfonamide
CID 60873070
3-(1-hydroxypropyl)-N-pentan-3-ylbenzenesulfonamide
CID 60874171
N-(cyclopropylmethyl)-3-(1-hydroxypropyl)-N-propylbenzenesulfonamide
CID 61444156
N-benzyl-N-(2-hydroxyethyl)-3-(1-hydroxypropyl)benzenesulfonamide
CID 113228610
5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 43215455
2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43374844
N,N-diethyl-3-(1-hydroxyethyl)benzenesulfonamide
CID 43507253
4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 43215458
N,N-dimethyl-2-[methyl-(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide
CID 39622713
N-ethyl-N-methyl-3-[1-(methylamino)ethyl]benzenesulfonamide
CID 43507037

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide (CID 60873816) is 2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide is CCC(O)c1cccc(S(=O)(=O)N(C)CC(=O)N(C)C)c1.
What is the InChIKey of 2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
The InChIKey is VRSFCXOIUWNIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-13(17)11-7-6-8-12(9-11)21(19,20)16(4)10-14(18)15(2)3/h6-9,13,17H,5,10H2,1-4H3.
What are the key properties of 2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 314.41 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-hydroxypropyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 60873816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).