bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid

C26H42N4O12S3 — CID 131880415

IUPACbis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid
SMILESCS(=O)(=O)Nc1cc(C(O)C2CCCCN2)ccc1O.CS(=O)(=O)Nc1cc(C(O)C2CCCCN2)ccc1O.O=S(=O)(O)O
InChIInChI=1S/2C13H20N2O4S.H2O4S/c2*1-20(18,19)15-11-8-9(5-6-12(11)16)13(17)10-4-2-3-7-14-10;1-5(2,3)4/h2*5-6,8,10,13-17H,2-4,7H2,1H3;(H2,1,2,3,4)
InChIKeyBTZOPDIGNBRWJU-UHFFFAOYSA-N
MW698.84 g/mol
LogP1.23
Rot. Bonds8

About bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid

bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid (PubChem CID 131880415) has the molecular formula C26H42N4O12S3 and a molecular weight of 698.84 g/mol. Its IUPAC name is bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid.

Molecular Properties

Compound Namebis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid
PubChem CID131880415
Molecular FormulaC26H42N4O12S3
Molecular Weight698.84 g/mol
Exact Mass698.20
IUPAC Namebis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid
SMILESCS(=O)(=O)Nc1cc(C(O)C2CCCCN2)ccc1O.CS(=O)(=O)Nc1cc(C(O)C2CCCCN2)ccc1O.O=S(=O)(O)O
InChIInChI=1S/2C13H20N2O4S.H2O4S/c2*1-20(18,19)15-11-8-9(5-6-12(11)16)13(17)10-4-2-3-7-14-10;1-5(2,3)4/h2*5-6,8,10,13-17H,2-4,7H2,1H3;(H2,1,2,3,4)
InChIKeyBTZOPDIGNBRWJU-UHFFFAOYSA-N
XLogP1.23
TPSA271.92 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 51.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid?
The IUPAC name of bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid (CID 131880415) is bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid.
What is the SMILES notation for bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid?
The canonical SMILES for bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid is CS(=O)(=O)Nc1cc(C(O)C2CCCCN2)ccc1O.CS(=O)(=O)Nc1cc(C(O)C2CCCCN2)ccc1O.O=S(=O)(O)O.
What is the InChIKey of bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid?
The InChIKey is BTZOPDIGNBRWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20N2O4S.H2O4S/c2*1-20(18,19)15-11-8-9(5-6-12(11)16)13(17)10-4-2-3-7-14-10;1-5(2,3)4/h2*5-6,8,10,13-17H,2-4,7H2,1H3;(H2,1,2,3,4).
What are the key properties of bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid?
bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid has a molecular weight of 698.84 g/mol, XLogP of 1.23, 8 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-hydroxy-5-[hydroxy(piperidin-2-yl)methyl]phenyl]methanesulfonamide);sulfuric acid is sourced from PubChem (CID 131880415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).