N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide

C23H18FNO5S — CID 122225215

IUPACN-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C23H18FNO5S/c1-14-6-12-17(13-7-14)31(28,29)25-21(15-8-10-16(24)11-9-15)20-22(26)18-4-2-3-5-19(18)30-23(20)27/h2-13,21,25-26H,1H3/t21-/m0/s1
InChIKeyYXHYQAXLVSPCAV-NRFANRHFSA-N
MW439.46 g/mol
LogP4.01
Rot. Bonds5

About N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide

N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 122225215) has the molecular formula C23H18FNO5S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID122225215
Molecular FormulaC23H18FNO5S
Molecular Weight439.46 g/mol
Exact Mass439.09
IUPAC NameN-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C23H18FNO5S/c1-14-6-12-17(13-7-14)31(28,29)25-21(15-8-10-16(24)11-9-15)20-22(26)18-4-2-3-5-19(18)30-23(20)27/h2-13,21,25-26H,1H3/t21-/m0/s1
InChIKeyYXHYQAXLVSPCAV-NRFANRHFSA-N
XLogP4.01
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one
CID 57066229
N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
CID 54689792
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 118855505
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
CID 98558444
N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride
CID 54712272
N-[(R)-1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134953908
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 66554417

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide (CID 122225215) is N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](c2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is YXHYQAXLVSPCAV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18FNO5S/c1-14-6-12-17(13-7-14)31(28,29)25-21(15-8-10-16(24)11-9-15)20-22(26)18-4-2-3-5-19(18)30-23(20)27/h2-13,21,25-26H,1H3/t21-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide?
N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 439.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 122225215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).