3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

C25H31BrN2O3S — CID 143218564

IUPAC3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NC2C(C)(C)C3CC[C@@]2(C)C3)ccc1Br
InChIInChI=1S/C25H31BrN2O3S/c1-24(2)19-12-13-25(3,15-19)23(24)27-22(29)18-10-11-20(26)21(14-18)32(30,31)28(4)16-17-8-6-5-7-9-17/h5-11,14,19,23H,12-13,15-16H2,1-4H3,(H,27,29)/t19?,23?,25-/m0/s1
InChIKeyYCUXLBRKJVWVHW-XSIDSBFUSA-N
MW519.51 g/mol
LogP5.21
Rot. Bonds6

About 3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 143218564) has the molecular formula C25H31BrN2O3S and a molecular weight of 519.51 g/mol. Its IUPAC name is 3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound Name3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID143218564
Molecular FormulaC25H31BrN2O3S
Molecular Weight519.51 g/mol
Exact Mass518.12
IUPAC Name3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NC2C(C)(C)C3CC[C@@]2(C)C3)ccc1Br
InChIInChI=1S/C25H31BrN2O3S/c1-24(2)19-12-13-25(3,15-19)23(24)27-22(29)18-10-11-20(26)21(14-18)32(30,31)28(4)16-17-8-6-5-7-9-17/h5-11,14,19,23H,12-13,15-16H2,1-4H3,(H,27,29)/t19?,23?,25-/m0/s1
InChIKeyYCUXLBRKJVWVHW-XSIDSBFUSA-N
XLogP5.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of 3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 143218564) is 3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for 3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for 3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is CN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NC2C(C)(C)C3CC[C@@]2(C)C3)ccc1Br.
What is the InChIKey of 3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is YCUXLBRKJVWVHW-XSIDSBFUSA-N. The full InChI is InChI=1S/C25H31BrN2O3S/c1-24(2)19-12-13-25(3,15-19)23(24)27-22(29)18-10-11-20(26)21(14-18)32(30,31)28(4)16-17-8-6-5-7-9-17/h5-11,14,19,23H,12-13,15-16H2,1-4H3,(H,27,29)/t19?,23?,25-/m0/s1.
What are the key properties of 3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 519.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 143218564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).