N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide

C13H17NO4S — CID 104520078

IUPACN-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCCS2(=O)=O)cc1O
InChIInChI=1S/C13H17NO4S/c1-9-5-6-10(8-11(9)15)14-13(16)12-4-2-3-7-19(12,17)18/h5-6,8,12,15H,2-4,7H2,1H3,(H,14,16)
InChIKeyFQQWOGNQNHMORM-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.61
Rot. Bonds2

About N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide

N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104520078) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104520078
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCCS2(=O)=O)cc1O
InChIInChI=1S/C13H17NO4S/c1-9-5-6-10(8-11(9)15)14-13(16)12-4-2-3-7-19(12,17)18/h5-6,8,12,15H,2-4,7H2,1H3,(H,14,16)
InChIKeyFQQWOGNQNHMORM-UHFFFAOYSA-N
XLogP1.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520082
N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520074
N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
CID 113418940
N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104517382
N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide
CID 104517869
N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide
CID 104517158
(2R)-N-(3-hydroxy-4-methylphenyl)piperidine-2-carboxamide
CID 107701571
N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104519316
N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide
CID 113422106
2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid
CID 120523535

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide (CID 104520078) is N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide is Cc1ccc(NC(=O)C2CCCCS2(=O)=O)cc1O.
What is the InChIKey of N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is FQQWOGNQNHMORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-5-6-10(8-11(9)15)14-13(16)12-4-2-3-7-19(12,17)18/h5-6,8,12,15H,2-4,7H2,1H3,(H,14,16).
What are the key properties of N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide?
N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 283.35 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104520078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).