1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea

C23H26BrN3O4S — CID 174470796

IUPAC1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccccc1N(C(N)=O)c1ccccc1Br)C(=O)C2
InChIInChI=1S/C23H26BrN3O4S/c1-22(2)15-11-12-23(22,20(28)13-15)14-32(30,31)26-17-8-4-6-10-19(17)27(21(25)29)18-9-5-3-7-16(18)24/h3-10,15,26H,11-14H2,1-2H3,(H2,25,29)/t15?,23-/m1/s1
InChIKeyTYIZGWIHIHUHKM-RYDFDWSBSA-N
MW520.45 g/mol
LogP4.80
Rot. Bonds6

About 1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea

1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea (PubChem CID 174470796) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea
PubChem CID174470796
Molecular FormulaC23H26BrN3O4S
Molecular Weight520.45 g/mol
Exact Mass519.08
IUPAC Name1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccccc1N(C(N)=O)c1ccccc1Br)C(=O)C2
InChIInChI=1S/C23H26BrN3O4S/c1-22(2)15-11-12-23(22,20(28)13-15)14-32(30,31)26-17-8-4-6-10-19(17)27(21(25)29)18-9-5-3-7-16(18)24/h3-10,15,26H,11-14H2,1-2H3,(H2,25,29)/t15?,23-/m1/s1
InChIKeyTYIZGWIHIHUHKM-RYDFDWSBSA-N
XLogP4.80
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea?
The IUPAC name of 1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea (CID 174470796) is 1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea is CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccccc1N(C(N)=O)c1ccccc1Br)C(=O)C2.
What is the InChIKey of 1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea?
The InChIKey is TYIZGWIHIHUHKM-RYDFDWSBSA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-22(2)15-11-12-23(22,20(28)13-15)14-32(30,31)26-17-8-4-6-10-19(17)27(21(25)29)18-9-5-3-7-16(18)24/h3-10,15,26H,11-14H2,1-2H3,(H2,25,29)/t15?,23-/m1/s1.
What are the key properties of 1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea?
1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea has a molecular weight of 520.45 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea is sourced from PubChem (CID 174470796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).