N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide

C12H15NO5S2 — CID 82842076

IUPACN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NCc1cccc(C#CCO)c1
InChIInChI=1S/C12H15NO5S2/c1-19(15,16)10-20(17,18)13-9-12-5-2-4-11(8-12)6-3-7-14/h2,4-5,8,13-14H,7,9-10H2,1H3
InChIKeyXSKFLCNPBRQGQD-UHFFFAOYSA-N
MW317.39 g/mol
LogP-0.55
Rot. Bonds5

About N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide

N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82842076) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82842076
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC NameN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)NCc1cccc(C#CCO)c1
InChIInChI=1S/C12H15NO5S2/c1-19(15,16)10-20(17,18)13-9-12-5-2-4-11(8-12)6-3-7-14/h2,4-5,8,13-14H,7,9-10H2,1H3
InChIKeyXSKFLCNPBRQGQD-UHFFFAOYSA-N
XLogP-0.55
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide
CID 63243013
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 63288050
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520929
1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene
CID 114959491
1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene
CID 114811844
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-propoxyacetamide
CID 107940359
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine
CID 114812153
3-[3-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811666
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide
CID 82842780
3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol
CID 59562837
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54970136

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide (CID 82842076) is N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)NCc1cccc(C#CCO)c1.
What is the InChIKey of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is XSKFLCNPBRQGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-19(15,16)10-20(17,18)13-9-12-5-2-4-11(8-12)6-3-7-14/h2,4-5,8,13-14H,7,9-10H2,1H3.
What are the key properties of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide?
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 317.39 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).