N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide

C23H27BrN2O5S2 — CID 4315045

IUPACN-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H27BrN2O5S2/c1-15-4-7-19(13-20(15)33(30,31)26-18-8-5-17(24)6-9-18)25-32(28,29)14-23-11-10-16(12-21(23)27)22(23,2)3/h4-9,13,16,25-26H,10-12,14H2,1-3H3
InChIKeyDGOMQWIEOOMLOF-UHFFFAOYSA-N
MW555.52 g/mol
LogP4.70
Rot. Bonds7

About N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide

N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide (PubChem CID 4315045) has the molecular formula C23H27BrN2O5S2 and a molecular weight of 555.52 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide
PubChem CID4315045
Molecular FormulaC23H27BrN2O5S2
Molecular Weight555.52 g/mol
Exact Mass554.05
IUPAC NameN-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H27BrN2O5S2/c1-15-4-7-19(13-20(15)33(30,31)26-18-8-5-17(24)6-9-18)25-32(28,29)14-23-11-10-16(12-21(23)27)22(23,2)3/h4-9,13,16,25-26H,10-12,14H2,1-3H3
InChIKeyDGOMQWIEOOMLOF-UHFFFAOYSA-N
XLogP4.70
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 21239517
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanesulfonamide
CID 41072600
N-(3-chloro-4-methylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430836
N-(3-bromophenyl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 40517529
N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22489504
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 3976469
4-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzenesulfonamide
CID 53322880
N-(4-acetylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430864
N-(3,5-dichlorophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430829
N-[4-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]sulfonylacetamide
CID 27059097
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 730436
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 730440

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide?
The IUPAC name of N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide (CID 4315045) is N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide is Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1S(=O)(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide?
The InChIKey is DGOMQWIEOOMLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O5S2/c1-15-4-7-19(13-20(15)33(30,31)26-18-8-5-17(24)6-9-18)25-32(28,29)14-23-11-10-16(12-21(23)27)22(23,2)3/h4-9,13,16,25-26H,10-12,14H2,1-3H3.
What are the key properties of N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide?
N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide has a molecular weight of 555.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 4315045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).