4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide

C17H16N2O4S — CID 155520159

IUPAC4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC2(O)CCOc3ccccc32)cc1
InChIInChI=1S/C17H16N2O4S/c18-11-13-5-7-14(8-6-13)24(21,22)19-12-17(20)9-10-23-16-4-2-1-3-15(16)17/h1-8,19-20H,9-10,12H2
InChIKeyOBUUPYNHCWEKGL-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.51
Rot. Bonds4

About 4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide

4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide (PubChem CID 155520159) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide
PubChem CID155520159
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC2(O)CCOc3ccccc32)cc1
InChIInChI=1S/C17H16N2O4S/c18-11-13-5-7-14(8-6-13)24(21,22)19-12-17(20)9-10-23-16-4-2-1-3-15(16)17/h1-8,19-20H,9-10,12H2
InChIKeyOBUUPYNHCWEKGL-UHFFFAOYSA-N
XLogP1.51
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide (CID 155520159) is 4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCC2(O)CCOc3ccccc32)cc1.
What is the InChIKey of 4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide?
The InChIKey is OBUUPYNHCWEKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c18-11-13-5-7-14(8-6-13)24(21,22)19-12-17(20)9-10-23-16-4-2-1-3-15(16)17/h1-8,19-20H,9-10,12H2.
What are the key properties of 4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide?
4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide has a molecular weight of 344.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 155520159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).