N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide

C19H20N2O6S2 — CID 30713822

IUPACN-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1
InChIInChI=1S/C19H20N2O6S2/c1-2-3-11-20-28(23,24)16-6-4-5-15(13-16)21-29(25,26)17-8-9-18-14(12-17)7-10-19(22)27-18/h4-10,12-13,20-21H,2-3,11H2,1H3
InChIKeyATURNXPBKUOIHK-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.67
Rot. Bonds8

About N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide

N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide (PubChem CID 30713822) has the molecular formula C19H20N2O6S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide
PubChem CID30713822
Molecular FormulaC19H20N2O6S2
Molecular Weight436.51 g/mol
Exact Mass436.08
IUPAC NameN-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1
InChIInChI=1S/C19H20N2O6S2/c1-2-3-11-20-28(23,24)16-6-4-5-15(13-16)21-29(25,26)17-8-9-18-14(12-17)7-10-19(22)27-18/h4-10,12-13,20-21H,2-3,11H2,1H3
InChIKeyATURNXPBKUOIHK-UHFFFAOYSA-N
XLogP2.67
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-2-oxo-2H-chromene-6-sulfonamide
CID 935188
N-(4-methyl-2-oxo-2H-chromen-7-yl)benzenesulfonamide
CID 2813126
N-(2,3-dimethylphenyl)-2-oxo-2H-chromene-6-sulfonamide
CID 6473518
2,2-dimethyl-4-(2-oxo-1-pyridinyl)-N-phenylchromene-6-sulfonamide
CID 11742187
N-(3,5-dimethylphenyl)-2-oxo-2H-chromene-6-sulfonamide
CID 935157
N-(2-methoxyphenyl)-2-oxo-2H-chromene-6-sulfonamide
CID 935598
N-(3-chloro-4-methylphenyl)-2-oxo-2H-chromene-6-sulfonamide
CID 2991274
2,2-dimethyl-4-(2-oxo-1-pyridinyl)-N-(2,3,4,5,6-pentadeuteriophenyl)chromene-6-sulfonamide
CID 10949696
N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide
CID 135475570
N-(2,5-dimethylphenyl)-2-oxo-2H-chromene-6-sulfonamide
CID 2987592
N-(4-methoxyphenyl)-2-oxo-2H-chromene-6-sulfonamide
CID 2234375
N-(2-fluorophenyl)-2-oxo-2H-chromene-6-sulfonamide
CID 6458636

Frequently Asked Questions

What is the IUPAC name of N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide?
The IUPAC name of N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide (CID 30713822) is N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide is CCCCNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1.
What is the InChIKey of N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide?
The InChIKey is ATURNXPBKUOIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S2/c1-2-3-11-20-28(23,24)16-6-4-5-15(13-16)21-29(25,26)17-8-9-18-14(12-17)7-10-19(22)27-18/h4-10,12-13,20-21H,2-3,11H2,1H3.
What are the key properties of N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide?
N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide has a molecular weight of 436.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butylsulfamoyl)phenyl]-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 30713822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).