5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide

C27H26Br2N2O4S — CID 167989447

IUPAC5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(NC(=O)C2C3Cc4c(Br)cccc4C32)c1
InChIInChI=1S/C27H26Br2N2O4S/c1-3-31(4-2)36(33,34)18-12-13-24(35-17-10-8-16(28)9-11-17)23(14-18)30-27(32)26-21-15-20-19(25(21)26)6-5-7-22(20)29/h5-14,21,25-26H,3-4,15H2,1-2H3,(H,30,32)
InChIKeyQGURMGYQEVPZDK-UHFFFAOYSA-N
MW634.39 g/mol
LogP6.56
Rot. Bonds8

About 5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide

5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide (PubChem CID 167989447) has the molecular formula C27H26Br2N2O4S and a molecular weight of 634.39 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide
PubChem CID167989447
Molecular FormulaC27H26Br2N2O4S
Molecular Weight634.39 g/mol
Exact Mass632.00
IUPAC Name5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(NC(=O)C2C3Cc4c(Br)cccc4C32)c1
InChIInChI=1S/C27H26Br2N2O4S/c1-3-31(4-2)36(33,34)18-12-13-24(35-17-10-8-16(28)9-11-17)23(14-18)30-27(32)26-21-15-20-19(25(21)26)6-5-7-22(20)29/h5-14,21,25-26H,3-4,15H2,1-2H3,(H,30,32)
InChIKeyQGURMGYQEVPZDK-UHFFFAOYSA-N
XLogP6.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.39
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 166353809
N-[5-(diethylsulfamoyl)-2-phenoxyphenyl]-1,1-dioxothiolane-3-carboxamide
CID 16566573
N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 166186892
N-[5-(diethylsulfamoyl)-2-phenoxyphenyl]-2-methylsulfanylacetamide
CID 42997357
N-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55574853
N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]cyclopropanecarboxamide
CID 26354488
N-(5-bromo-2-methoxyphenyl)-3-(diethylsulfamoyl)benzamide
CID 52707757
N-[5-(diethylsulfamoyl)-2-(4-ethoxyphenoxy)phenyl]furan-3-carboxamide
CID 34132202
N-[5-(diethylsulfamoyl)-2-(4-fluorophenoxy)phenyl]-2-methylsulfanylpropanamide
CID 43077587
3-(diethylsulfamoyl)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 4003550
N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]cyclopentanecarboxamide
CID 4820427
N-[5-(diethylsulfamoyl)-2-(4-fluorophenoxy)phenyl]pent-4-enamide
CID 52866213

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide?
The IUPAC name of 5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide (CID 167989447) is 5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide is CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(NC(=O)C2C3Cc4c(Br)cccc4C32)c1.
What is the InChIKey of 5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide?
The InChIKey is QGURMGYQEVPZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Br2N2O4S/c1-3-31(4-2)36(33,34)18-12-13-24(35-17-10-8-16(28)9-11-17)23(14-18)30-27(32)26-21-15-20-19(25(21)26)6-5-7-22(20)29/h5-14,21,25-26H,3-4,15H2,1-2H3,(H,30,32).
What are the key properties of 5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide?
5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide has a molecular weight of 634.39 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide is sourced from PubChem (CID 167989447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).