N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide

C13H30N2O10S4 — CID 140579237

IUPACN-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide
SMILESCC(CO)NS(=O)(=O)CCCS(=O)(=O)CS(=O)(=O)CCCS(=O)(=O)NC(C)CO
InChIInChI=1S/C13H30N2O10S4/c1-12(9-16)14-28(22,23)7-3-5-26(18,19)11-27(20,21)6-4-8-29(24,25)15-13(2)10-17/h12-17H,3-11H2,1-2H3
InChIKeyYPTXFSAJOMMHPZ-UHFFFAOYSA-N
MW502.66 g/mol
LogP-2.85
Rot. Bonds16

About N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide

N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide (PubChem CID 140579237) has the molecular formula C13H30N2O10S4 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide
PubChem CID140579237
Molecular FormulaC13H30N2O10S4
Molecular Weight502.66 g/mol
Exact Mass502.08
IUPAC NameN-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide
SMILESCC(CO)NS(=O)(=O)CCCS(=O)(=O)CS(=O)(=O)CCCS(=O)(=O)NC(C)CO
InChIInChI=1S/C13H30N2O10S4/c1-12(9-16)14-28(22,23)7-3-5-26(18,19)11-27(20,21)6-4-8-29(24,25)15-13(2)10-17/h12-17H,3-11H2,1-2H3
InChIKeyYPTXFSAJOMMHPZ-UHFFFAOYSA-N
XLogP-2.85
TPSA201.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 5-2.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide (CID 140579237) is N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide is CC(CO)NS(=O)(=O)CCCS(=O)(=O)CS(=O)(=O)CCCS(=O)(=O)NC(C)CO.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide?
The InChIKey is YPTXFSAJOMMHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O10S4/c1-12(9-16)14-28(22,23)7-3-5-26(18,19)11-27(20,21)6-4-8-29(24,25)15-13(2)10-17/h12-17H,3-11H2,1-2H3.
What are the key properties of N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide?
N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide has a molecular weight of 502.66 g/mol, XLogP of -2.85, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-3-[3-(1-hydroxypropan-2-ylsulfamoyl)propylsulfonylmethylsulfonyl]propane-1-sulfonamide is sourced from PubChem (CID 140579237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).