N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide

C16H18N2O6S — CID 59891747

IUPACN-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide
SMILESC/C(ONc1ccc(NC(=O)c2ccoc2)c(O)c1)=C(\C)S(C)(=O)=O
InChIInChI=1S/C16H18N2O6S/c1-10(11(2)25(3,21)22)24-18-13-4-5-14(15(19)8-13)17-16(20)12-6-7-23-9-12/h4-9,18-19H,1-3H3,(H,17,20)/b11-10-
InChIKeyZTCLXBUOPGNQAM-KHPPLWFESA-N
MW366.40 g/mol
LogP2.88
Rot. Bonds6

About N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide

N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide (PubChem CID 59891747) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide
PubChem CID59891747
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC NameN-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide
SMILESC/C(ONc1ccc(NC(=O)c2ccoc2)c(O)c1)=C(\C)S(C)(=O)=O
InChIInChI=1S/C16H18N2O6S/c1-10(11(2)25(3,21)22)24-18-13-4-5-14(15(19)8-13)17-16(20)12-6-7-23-9-12/h4-9,18-19H,1-3H3,(H,17,20)/b11-10-
InChIKeyZTCLXBUOPGNQAM-KHPPLWFESA-N
XLogP2.88
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide?
The IUPAC name of N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide (CID 59891747) is N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide is C/C(ONc1ccc(NC(=O)c2ccoc2)c(O)c1)=C(\C)S(C)(=O)=O.
What is the InChIKey of N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide?
The InChIKey is ZTCLXBUOPGNQAM-KHPPLWFESA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-10(11(2)25(3,21)22)24-18-13-4-5-14(15(19)8-13)17-16(20)12-6-7-23-9-12/h4-9,18-19H,1-3H3,(H,17,20)/b11-10-.
What are the key properties of N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide?
N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide has a molecular weight of 366.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-4-[[(Z)-3-methylsulfonylbut-2-en-2-yl]oxyamino]phenyl]furan-3-carboxamide is sourced from PubChem (CID 59891747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).