4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide

C26H39BrN2O3S — CID 143218593

IUPAC4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)[C@H]1C[C@@H](C)C[C@@H](CNC(=O)C2=CC(S(=O)(=O)N(C)CC3=CCCC=C3)C(Br)C=C2)C1
InChIInChI=1S/C26H39BrN2O3S/c1-18(2)23-13-19(3)12-21(14-23)16-28-26(30)22-10-11-24(27)25(15-22)33(31,32)29(4)17-20-8-6-5-7-9-20/h6,8-11,15,18-19,21,23-25H,5,7,12-14,16-17H2,1-4H3,(H,28,30)/t19-,21+,23-,24?,25?/m0/s1
InChIKeyGEHMUWWHFYPHOK-QDNCFGDTSA-N
MW539.58 g/mol
LogP4.98
Rot. Bonds8

About 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide

4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 143218593) has the molecular formula C26H39BrN2O3S and a molecular weight of 539.58 g/mol. Its IUPAC name is 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID143218593
Molecular FormulaC26H39BrN2O3S
Molecular Weight539.58 g/mol
Exact Mass538.19
IUPAC Name4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)[C@H]1C[C@@H](C)C[C@@H](CNC(=O)C2=CC(S(=O)(=O)N(C)CC3=CCCC=C3)C(Br)C=C2)C1
InChIInChI=1S/C26H39BrN2O3S/c1-18(2)23-13-19(3)12-21(14-23)16-28-26(30)22-10-11-24(27)25(15-22)33(31,32)29(4)17-20-8-6-5-7-9-20/h6,8-11,15,18-19,21,23-25H,5,7,12-14,16-17H2,1-4H3,(H,28,30)/t19-,21+,23-,24?,25?/m0/s1
InChIKeyGEHMUWWHFYPHOK-QDNCFGDTSA-N
XLogP4.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide (CID 143218593) is 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide is CC(C)[C@H]1C[C@@H](C)C[C@@H](CNC(=O)C2=CC(S(=O)(=O)N(C)CC3=CCCC=C3)C(Br)C=C2)C1.
What is the InChIKey of 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is GEHMUWWHFYPHOK-QDNCFGDTSA-N. The full InChI is InChI=1S/C26H39BrN2O3S/c1-18(2)23-13-19(3)12-21(14-23)16-28-26(30)22-10-11-24(27)25(15-22)33(31,32)29(4)17-20-8-6-5-7-9-20/h6,8-11,15,18-19,21,23-25H,5,7,12-14,16-17H2,1-4H3,(H,28,30)/t19-,21+,23-,24?,25?/m0/s1.
What are the key properties of 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide?
4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 539.58 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 143218593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).