N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide

C11H17NO4S2 — CID 47387345

IUPACN-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H17NO4S2/c1-3-8-18(15,16)12-9-10-4-6-11(7-5-10)17(2,13)14/h4-7,12H,3,8-9H2,1-2H3
InChIKeySJECUFXCMDARDB-UHFFFAOYSA-N
MW291.39 g/mol
LogP0.92
Rot. Bonds6

About N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide

N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide (PubChem CID 47387345) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide
PubChem CID47387345
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H17NO4S2/c1-3-8-18(15,16)12-9-10-4-6-11(7-5-10)17(2,13)14/h4-7,12H,3,8-9H2,1-2H3
InChIKeySJECUFXCMDARDB-UHFFFAOYSA-N
XLogP0.92
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[butyl(methyl)sulfamoyl]amino]methyl]-4-methylsulfonylbenzene
CID 39662817
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
1-ethyl-4-methylsulfonylbenzene
CID 143759723
N-[(4-methylsulfonylphenyl)methyl]formamide
CID 64992052
N-[(4-methylsulfonylphenyl)methyl]butan-2-amine
CID 61068227
1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine
CID 80560489
N-benzylpentadecane-1-sulfonamide
CID 14025944
N-ethyl-2-(4-methylsulfonylanilino)ethanesulfonamide
CID 106338116
4-[(3-aminopropylsulfonylamino)methyl]benzenesulfonamide
CID 60910335
N-[(3-chlorophenyl)methyl]propane-1-sulfonamide
CID 47105679
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide
CID 106058738

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide (CID 47387345) is N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide?
The InChIKey is SJECUFXCMDARDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-3-8-18(15,16)12-9-10-4-6-11(7-5-10)17(2,13)14/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide?
N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide has a molecular weight of 291.39 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 47387345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).