4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide

C19H19ClN2O6S — CID 134485236

IUPAC4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide
SMILESO=NNC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H19ClN2O6S/c20-14-1-3-15(4-2-14)28-16-5-7-17(8-6-16)29(25,26)13-19(18(23)21-22-24)9-11-27-12-10-19/h1-8H,9-13H2,(H,21,23,24)
InChIKeySCHDIWHZURPLGU-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.50
Rot. Bonds7

About 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide

4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide (PubChem CID 134485236) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide
PubChem CID134485236
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Name4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide
SMILESO=NNC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H19ClN2O6S/c20-14-1-3-15(4-2-14)28-16-5-7-17(8-6-16)29(25,26)13-19(18(23)21-22-24)9-11-27-12-10-19/h1-8H,9-13H2,(H,21,23,24)
InChIKeySCHDIWHZURPLGU-UHFFFAOYSA-N
XLogP3.50
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxyoxane-4-carboxamide
CID 3342298
[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane-4-carbonyl]carbamic acid
CID 174403266
N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide
CID 87705462
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane
CID 139746766
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 11496929
4-(4-chlorophenoxy)-N-(oxan-4-yl)benzenesulfonamide
CID 141068088
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 10938505
4-[4-(4-chloro-3-methylphenoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;hydrofluoride
CID 159973027
4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane
CID 145466790
2-(4-chlorophenoxy)-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 103954312
4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide
CID 120931515
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide?
The IUPAC name of 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide (CID 134485236) is 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide.
What is the SMILES notation for 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide?
The canonical SMILES for 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide is O=NNC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1.
What is the InChIKey of 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide?
The InChIKey is SCHDIWHZURPLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c20-14-1-3-15(4-2-14)28-16-5-7-17(8-6-16)29(25,26)13-19(18(23)21-22-24)9-11-27-12-10-19/h1-8H,9-13H2,(H,21,23,24).
What are the key properties of 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide?
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide has a molecular weight of 438.89 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-nitrosooxane-4-carboxamide is sourced from PubChem (CID 134485236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).