4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide

C24H20Cl2N2O10S2 — CID 160722237

IUPAC4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide
SMILESO=c1cc(CNS(=O)(=O)c2ccc(Cl)cc2)occ1O.O=c1cc(CNS(=O)(=O)c2ccc(Cl)cc2)occ1O
InChIInChI=1S/2C12H10ClNO5S/c2*13-8-1-3-10(4-2-8)20(17,18)14-6-9-5-11(15)12(16)7-19-9/h2*1-5,7,14,16H,6H2
InChIKeyRTGDDNMIOFMYEL-UHFFFAOYSA-N
MW631.47 g/mol
LogP2.95
Rot. Bonds8

About 4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide

4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide (PubChem CID 160722237) has the molecular formula C24H20Cl2N2O10S2 and a molecular weight of 631.47 g/mol. Its IUPAC name is 4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide
PubChem CID160722237
Molecular FormulaC24H20Cl2N2O10S2
Molecular Weight631.47 g/mol
Exact Mass629.99
IUPAC Name4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide
SMILESO=c1cc(CNS(=O)(=O)c2ccc(Cl)cc2)occ1O.O=c1cc(CNS(=O)(=O)c2ccc(Cl)cc2)occ1O
InChIInChI=1S/2C12H10ClNO5S/c2*13-8-1-3-10(4-2-8)20(17,18)14-6-9-5-11(15)12(16)7-19-9/h2*1-5,7,14,16H,6H2
InChIKeyRTGDDNMIOFMYEL-UHFFFAOYSA-N
XLogP2.95
TPSA193.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.47
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-5-[(4-chlorofuran-2-yl)methylsulfamoyl]benzoic acid
CID 70384495
4-chloro-N-[(2-methyl-1,3-oxazol-4-yl)methyl]benzenesulfonamide
CID 110714673
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(4-chlorophenyl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 2687824
3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide
CID 86725722
4-chloro-N-[(2,5-difluorophenyl)methyl]benzenesulfonamide
CID 110780979
5-[[(4-chlorophenyl)sulfonylamino]methyl]thiophene-2-sulfonamide
CID 43242482
N-[[4-(aminomethyl)phenyl]methyl]-4-chlorobenzenesulfonamide
CID 81089757
4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 2492101
N-[(4-chlorophenyl)methyl]-4-iodobenzenesulfonamide
CID 5000374
2-[(4-chlorophenyl)sulfonylamino]-N-(2-hydroxyphenyl)acetamide
CID 50740127
2-chloro-N-(4-chlorophenyl)-5-(furan-2-ylmethylsulfamoyl)benzamide
CID 25036124

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide (CID 160722237) is 4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide is O=c1cc(CNS(=O)(=O)c2ccc(Cl)cc2)occ1O.O=c1cc(CNS(=O)(=O)c2ccc(Cl)cc2)occ1O.
What is the InChIKey of 4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide?
The InChIKey is RTGDDNMIOFMYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10ClNO5S/c2*13-8-1-3-10(4-2-8)20(17,18)14-6-9-5-11(15)12(16)7-19-9/h2*1-5,7,14,16H,6H2.
What are the key properties of 4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide?
4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide has a molecular weight of 631.47 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 160722237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).