N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide

C8H14N2O5S2 — CID 174736213

IUPACN-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1=CCC(O)(NS(C)(=O)=O)C=C1
InChIInChI=1S/C8H14N2O5S2/c1-16(12,13)9-7-3-5-8(11,6-4-7)10-17(2,14)15/h3-5,9-11H,6H2,1-2H3
InChIKeyVUVJCMKRXZELGL-UHFFFAOYSA-N
MW282.34 g/mol
LogP-1.38
Rot. Bonds4

About N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide

N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide (PubChem CID 174736213) has the molecular formula C8H14N2O5S2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide
PubChem CID174736213
Molecular FormulaC8H14N2O5S2
Molecular Weight282.34 g/mol
Exact Mass282.03
IUPAC NameN-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1=CCC(O)(NS(C)(=O)=O)C=C1
InChIInChI=1S/C8H14N2O5S2/c1-16(12,13)9-7-3-5-8(11,6-4-7)10-17(2,14)15/h3-5,9-11H,6H2,1-2H3
InChIKeyVUVJCMKRXZELGL-UHFFFAOYSA-N
XLogP-1.38
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide?
The IUPAC name of N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide (CID 174736213) is N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide.
What is the SMILES notation for N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide?
The canonical SMILES for N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide is CS(=O)(=O)NC1=CCC(O)(NS(C)(=O)=O)C=C1.
What is the InChIKey of N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide?
The InChIKey is VUVJCMKRXZELGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5S2/c1-16(12,13)9-7-3-5-8(11,6-4-7)10-17(2,14)15/h3-5,9-11H,6H2,1-2H3.
What are the key properties of N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide?
N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide has a molecular weight of 282.34 g/mol, XLogP of -1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide is sourced from PubChem (CID 174736213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).