4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane

C28H41BrN2O3S — CID 143218614

IUPAC4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane
SMILESCC.CC(C)[C@@H]1CCC[C@H](CNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)CC3=CC=CC=CC3)c2)C1
InChIInChI=1S/C26H35BrN2O3S.C2H6/c1-19(2)22-12-8-11-21(15-22)17-28-26(30)23-13-14-24(27)25(16-23)33(31,32)29(3)18-20-9-6-4-5-7-10-20;1-2/h4-7,9,13-14,16,19,21-22H,8,10-12,15,17-18H2,1-3H3,(H,28,30);1-2H3/t21-,22+;/m0./s1
InChIKeyFRAUTTBBKIWICB-UMIAIAFLSA-N
MW565.62 g/mol
LogP6.73
Rot. Bonds8

About 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane

4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane (PubChem CID 143218614) has the molecular formula C28H41BrN2O3S and a molecular weight of 565.62 g/mol. Its IUPAC name is 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane.

Molecular Properties

Compound Name4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane
PubChem CID143218614
Molecular FormulaC28H41BrN2O3S
Molecular Weight565.62 g/mol
Exact Mass564.20
IUPAC Name4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane
SMILESCC.CC(C)[C@@H]1CCC[C@H](CNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)CC3=CC=CC=CC3)c2)C1
InChIInChI=1S/C26H35BrN2O3S.C2H6/c1-19(2)22-12-8-11-21(15-22)17-28-26(30)23-13-14-24(27)25(16-23)33(31,32)29(3)18-20-9-6-4-5-7-10-20;1-2/h4-7,9,13-14,16,19,21-22H,8,10-12,15,17-18H2,1-3H3,(H,28,30);1-2H3/t21-,22+;/m0./s1
InChIKeyFRAUTTBBKIWICB-UMIAIAFLSA-N
XLogP6.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 56.73
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]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane?
The IUPAC name of 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane (CID 143218614) is 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane.
What is the SMILES notation for 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane?
The canonical SMILES for 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane is CC.CC(C)[C@@H]1CCC[C@H](CNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)CC3=CC=CC=CC3)c2)C1.
What is the InChIKey of 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane?
The InChIKey is FRAUTTBBKIWICB-UMIAIAFLSA-N. The full InChI is InChI=1S/C26H35BrN2O3S.C2H6/c1-19(2)22-12-8-11-21(15-22)17-28-26(30)23-13-14-24(27)25(16-23)33(31,32)29(3)18-20-9-6-4-5-7-10-20;1-2/h4-7,9,13-14,16,19,21-22H,8,10-12,15,17-18H2,1-3H3,(H,28,30);1-2H3/t21-,22+;/m0./s1.
What are the key properties of 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane?
4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane has a molecular weight of 565.62 g/mol, XLogP of 6.73, 8 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]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane is sourced from PubChem (CID 143218614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).