4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide

C10H16N2O5S3 — CID 115632032

IUPAC4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide
SMILESCS(=O)CCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H16N2O5S3/c1-18(13)8-2-7-12-20(16,17)10-5-3-9(4-6-10)19(11,14)15/h3-6,12H,2,7-8H2,1H3,(H2,11,14,15)
InChIKeyKCLNLTQEAFYHCU-UHFFFAOYSA-N
MW340.45 g/mol
LogP-0.62
Rot. Bonds7

About 4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide

4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide (PubChem CID 115632032) has the molecular formula C10H16N2O5S3 and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide
PubChem CID115632032
Molecular FormulaC10H16N2O5S3
Molecular Weight340.45 g/mol
Exact Mass340.02
IUPAC Name4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide
SMILESCS(=O)CCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H16N2O5S3/c1-18(13)8-2-7-12-20(16,17)10-5-3-9(4-6-10)19(11,14)15/h3-6,12H,2,7-8H2,1H3,(H2,11,14,15)
InChIKeyKCLNLTQEAFYHCU-UHFFFAOYSA-N
XLogP-0.62
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 115631989
4-N-[3-(4-phenylpiperazin-1-yl)propyl]benzene-1,4-disulfonamide
CID 55641989
4-[1-(2-methylsulfinylethylamino)ethyl]benzenesulfonamide
CID 115898464
5,6-dichloro-N-(3-methylsulfinylpropyl)pyridine-3-sulfonamide
CID 115641392
2-amino-6-fluoro-N-(3-methylsulfinylpropyl)benzenesulfonamide
CID 113487178
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline
CID 113412235
N-(3-methylsulfinylpropyl)ethanesulfonamide
CID 115632046
4-amino-2-(3-methylsulfinylpropylsulfamoyl)benzoic acid
CID 102931661
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
CID 103833667
3-amino-1,5-dimethyl-N-(3-methylsulfinylpropyl)pyrazole-4-sulfonamide
CID 105359297
4-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzene-1,4-disulfonamide
CID 18227621

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide (CID 115632032) is 4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide is CS(=O)CCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide?
The InChIKey is KCLNLTQEAFYHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S3/c1-18(13)8-2-7-12-20(16,17)10-5-3-9(4-6-10)19(11,14)15/h3-6,12H,2,7-8H2,1H3,(H2,11,14,15).
What are the key properties of 4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide?
4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide has a molecular weight of 340.45 g/mol, XLogP of -0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylsulfinylpropyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 115632032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).