N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide

C12H14ClNO4S — CID 104520082

IUPACN-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1ccc(O)c(Cl)c1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H14ClNO4S/c13-9-7-8(4-5-10(9)15)14-12(16)11-3-1-2-6-19(11,17)18/h4-5,7,11,15H,1-3,6H2,(H,14,16)
InChIKeyWRGSJYRVOPOUDS-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.95
Rot. Bonds2

About N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide

N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104520082) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104520082
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC NameN-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(Nc1ccc(O)c(Cl)c1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H14ClNO4S/c13-9-7-8(4-5-10(9)15)14-12(16)11-3-1-2-6-19(11,17)18/h4-5,7,11,15H,1-3,6H2,(H,14,16)
InChIKeyWRGSJYRVOPOUDS-UHFFFAOYSA-N
XLogP1.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
CID 113418940
N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078
N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104517382
2-amino-N-(3-chloro-4-hydroxyphenyl)cycloheptane-1-carboxamide
CID 107679949
N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104519316
N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide
CID 104517869
2-(aminomethyl)-N-(3-chloro-4-hydroxyphenyl)cyclohexane-1-carboxamide
CID 107679848
N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520074
N-(3-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 64787520
1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide
CID 104520567

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide (CID 104520082) is N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide is O=C(Nc1ccc(O)c(Cl)c1)C1CCCCS1(=O)=O.
What is the InChIKey of N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is WRGSJYRVOPOUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-9-7-8(4-5-10(9)15)14-12(16)11-3-1-2-6-19(11,17)18/h4-5,7,11,15H,1-3,6H2,(H,14,16).
What are the key properties of N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide?
N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 303.77 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104520082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).