4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane

C31H47BrN2O3S — CID 143218499

IUPAC4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane
SMILESCC.CCCC1C2(C)CC[C@H](C2)C1(C)C.CN(CC1=CC=CC=CC1)S(=O)(=O)c1cc(C(N)=O)ccc1Br
InChIInChI=1S/C16H17BrN2O3S.C13H24.C2H6/c1-19(11-12-6-4-2-3-5-7-12)23(21,22)15-10-13(16(18)20)8-9-14(15)17;1-5-6-11-12(2,3)10-7-8-13(11,4)9-10;1-2/h2-6,8-10H,7,11H2,1H3,(H2,18,20);10-11H,5-9H2,1-4H3;1-2H3/t;10-,11?,13?;/m.1./s1
InChIKeyLCYIYVVKEQECIN-ACKYTWIASA-N
MW607.70 g/mol
LogP7.89
Rot. Bonds7

About 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane

4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane (PubChem CID 143218499) has the molecular formula C31H47BrN2O3S and a molecular weight of 607.70 g/mol. Its IUPAC name is 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane
PubChem CID143218499
Molecular FormulaC31H47BrN2O3S
Molecular Weight607.70 g/mol
Exact Mass606.25
IUPAC Name4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane
SMILESCC.CCCC1C2(C)CC[C@H](C2)C1(C)C.CN(CC1=CC=CC=CC1)S(=O)(=O)c1cc(C(N)=O)ccc1Br
InChIInChI=1S/C16H17BrN2O3S.C13H24.C2H6/c1-19(11-12-6-4-2-3-5-7-12)23(21,22)15-10-13(16(18)20)8-9-14(15)17;1-5-6-11-12(2,3)10-7-8-13(11,4)9-10;1-2/h2-6,8-10H,7,11H2,1H3,(H2,18,20);10-11H,5-9H2,1-4H3;1-2H3/t;10-,11?,13?;/m.1./s1
InChIKeyLCYIYVVKEQECIN-ACKYTWIASA-N
XLogP7.89
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane?
The IUPAC name of 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane (CID 143218499) is 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane.
What is the SMILES notation for 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane?
The canonical SMILES for 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane is CC.CCCC1C2(C)CC[C@H](C2)C1(C)C.CN(CC1=CC=CC=CC1)S(=O)(=O)c1cc(C(N)=O)ccc1Br.
What is the InChIKey of 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane?
The InChIKey is LCYIYVVKEQECIN-ACKYTWIASA-N. The full InChI is InChI=1S/C16H17BrN2O3S.C13H24.C2H6/c1-19(11-12-6-4-2-3-5-7-12)23(21,22)15-10-13(16(18)20)8-9-14(15)17;1-5-6-11-12(2,3)10-7-8-13(11,4)9-10;1-2/h2-6,8-10H,7,11H2,1H3,(H2,18,20);10-11H,5-9H2,1-4H3;1-2H3/t;10-,11?,13?;/m.1./s1.
What are the key properties of 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane?
4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane has a molecular weight of 607.70 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane is sourced from PubChem (CID 143218499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).