N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide

C28H21BrN2O5S2 — CID 15453171

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide
SMILESCc1noc(N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1Br
InChIInChI=1S/C28H21BrN2O5S2/c1-20-27(29)28(36-30-20)31(37(32,33)25-16-12-23(13-17-25)21-8-4-2-5-9-21)38(34,35)26-18-14-24(15-19-26)22-10-6-3-7-11-22/h2-19H,1H3
InChIKeyAKYQJMKGNFITRR-UHFFFAOYSA-N
MW609.52 g/mol
LogP6.66
Rot. Bonds7

About N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide (PubChem CID 15453171) has the molecular formula C28H21BrN2O5S2 and a molecular weight of 609.52 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide
PubChem CID15453171
Molecular FormulaC28H21BrN2O5S2
Molecular Weight609.52 g/mol
Exact Mass608.01
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide
SMILESCc1noc(N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1Br
InChIInChI=1S/C28H21BrN2O5S2/c1-20-27(29)28(36-30-20)31(37(32,33)25-16-12-23(13-17-25)21-8-4-2-5-9-21)38(34,35)26-18-14-24(15-19-26)22-10-6-3-7-11-22/h2-19H,1H3
InChIKeyAKYQJMKGNFITRR-UHFFFAOYSA-N
XLogP6.66
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-phenylbenzenesulfonamide
CID 9840391
Biphenyl-3-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10426645
4''-Methyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10521258
4''-(3-Methyl-butyl)-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10548904
4''-Propyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10595347
3''-Isobutyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10643748
4''-Isobutyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10691437
4''-Butyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10691438
4''-Isopropyl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10761688
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-propan-2-ylsulfonylphenyl)benzenesulfonamide
CID 10598958
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(dimethylsulfamoyl)phenyl]benzenesulfonamide
CID 10670536
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-phenylphenyl)benzenesulfonamide
CID 44365561

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide (CID 15453171) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide is Cc1noc(N(S(=O)(=O)c2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1Br.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is AKYQJMKGNFITRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN2O5S2/c1-20-27(29)28(36-30-20)31(37(32,33)25-16-12-23(13-17-25)21-8-4-2-5-9-21)38(34,35)26-18-14-24(15-19-26)22-10-6-3-7-11-22/h2-19H,1H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 609.52 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-phenyl-N-(4-phenylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 15453171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).