N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide

C22H15Br2NO4S — CID 178073845

IUPACN-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide
SMILESO=c1cc(Br)c2cc(NS(=O)(=O)c3ccccc3Cc3ccc(Br)cc3)ccc2o1
InChIInChI=1S/C22H15Br2NO4S/c23-16-7-5-14(6-8-16)11-15-3-1-2-4-21(15)30(27,28)25-17-9-10-20-18(12-17)19(24)13-22(26)29-20/h1-10,12-13,25H,11H2
InChIKeyNPKKYUOFKKUBSH-UHFFFAOYSA-N
MW549.24 g/mol
LogP5.71
Rot. Bonds5

About N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide

N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide (PubChem CID 178073845) has the molecular formula C22H15Br2NO4S and a molecular weight of 549.24 g/mol. Its IUPAC name is N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide
PubChem CID178073845
Molecular FormulaC22H15Br2NO4S
Molecular Weight549.24 g/mol
Exact Mass546.91
IUPAC NameN-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide
SMILESO=c1cc(Br)c2cc(NS(=O)(=O)c3ccccc3Cc3ccc(Br)cc3)ccc2o1
InChIInChI=1S/C22H15Br2NO4S/c23-16-7-5-14(6-8-16)11-15-3-1-2-4-21(15)30(27,28)25-17-9-10-20-18(12-17)19(24)13-22(26)29-20/h1-10,12-13,25H,11H2
InChIKeyNPKKYUOFKKUBSH-UHFFFAOYSA-N
XLogP5.71
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.24
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-oxochromen-6-yl)-3-chloro-2-fluorobenzenesulfonamide
CID 178073852
N-(4-bromophenyl)-2-(ethylaminomethyl)benzenesulfonamide
CID 106061384
N-(4-bromo-3-chlorophenyl)-2-(hydroxymethyl)benzenesulfonamide
CID 106000455
2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide
CID 65030964
N-(4-bromophenyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106061352
4-but-3-enyl-N-(4-hydroxy-2-oxochromen-6-yl)benzenesulfonamide
CID 166397272
2-methyl-N-[(8R)-8-methyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]benzenesulfonamide
CID 7064459
4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 166194070
2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide
CID 114296440
4-bromo-N-(6,8-dihydroxy-9-oxoxanthen-2-yl)benzenesulfonamide
CID 141478539
N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11340781
N-(3-amino-4-ethylphenyl)-2,5-dibromobenzenesulfonamide
CID 43551086

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide?
The IUPAC name of N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide (CID 178073845) is N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide is O=c1cc(Br)c2cc(NS(=O)(=O)c3ccccc3Cc3ccc(Br)cc3)ccc2o1.
What is the InChIKey of N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide?
The InChIKey is NPKKYUOFKKUBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2NO4S/c23-16-7-5-14(6-8-16)11-15-3-1-2-4-21(15)30(27,28)25-17-9-10-20-18(12-17)19(24)13-22(26)29-20/h1-10,12-13,25H,11H2.
What are the key properties of N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide?
N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide has a molecular weight of 549.24 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-oxochromen-6-yl)-2-[(4-bromophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 178073845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).