3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide

C19H16ClNO5S — CID 86725722

IUPAC3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide
SMILESO=c1cc(CNS(=O)(=O)c2cccc(Cl)c2)occ1OCc1ccccc1
InChIInChI=1S/C19H16ClNO5S/c20-15-7-4-8-17(9-15)27(23,24)21-11-16-10-18(22)19(13-25-16)26-12-14-5-2-1-3-6-14/h1-10,13,21H,11-12H2
InChIKeyDYJRZVXIRXIKJZ-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.35
Rot. Bonds7

About 3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide

3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide (PubChem CID 86725722) has the molecular formula C19H16ClNO5S and a molecular weight of 405.86 g/mol. Its IUPAC name is 3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide
PubChem CID86725722
Molecular FormulaC19H16ClNO5S
Molecular Weight405.86 g/mol
Exact Mass405.04
IUPAC Name3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide
SMILESO=c1cc(CNS(=O)(=O)c2cccc(Cl)c2)occ1OCc1ccccc1
InChIInChI=1S/C19H16ClNO5S/c20-15-7-4-8-17(9-15)27(23,24)21-11-16-10-18(22)19(13-25-16)26-12-14-5-2-1-3-6-14/h1-10,13,21H,11-12H2
InChIKeyDYJRZVXIRXIKJZ-UHFFFAOYSA-N
XLogP3.35
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate
CID 84563806
N-[(3-chlorophenyl)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 45490762
2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
CID 82064016
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
CID 135151983
2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 82063981
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
3-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 26948501
N-[(1-benzylpyrrol-2-yl)methyl]-3-chlorobenzenesulfonamide
CID 53000302
N-[[4-(aminomethyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 81090139
(3-chlorophenyl)methyl 3-(furan-2-ylmethylsulfamoyl)benzoate
CID 41195143
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide (CID 86725722) is 3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide is O=c1cc(CNS(=O)(=O)c2cccc(Cl)c2)occ1OCc1ccccc1.
What is the InChIKey of 3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide?
The InChIKey is DYJRZVXIRXIKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5S/c20-15-7-4-8-17(9-15)27(23,24)21-11-16-10-18(22)19(13-25-16)26-12-14-5-2-1-3-6-14/h1-10,13,21H,11-12H2.
What are the key properties of 3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide?
3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide has a molecular weight of 405.86 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 86725722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).