8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide

C24H25BrN2O4S — CID 166677278

IUPAC8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2oc3ccc(Br)cc3c2c1)C(=O)CCC1(C#N)CC1
InChIInChI=1S/C24H25BrN2O4S/c1-15(2)11-20(21(28)7-8-24(14-26)9-10-24)27-32(29,30)17-4-6-23-19(13-17)18-12-16(25)3-5-22(18)31-23/h3-6,12-13,15,20,27H,7-11H2,1-2H3/t20-/m0/s1
InChIKeyFVQYDNDFYGYHLQ-FQEVSTJZSA-N
MW517.45 g/mol
LogP5.69
Rot. Bonds9

About 8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide

8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide (PubChem CID 166677278) has the molecular formula C24H25BrN2O4S and a molecular weight of 517.45 g/mol. Its IUPAC name is 8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide.

Molecular Properties

Compound Name8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide
PubChem CID166677278
Molecular FormulaC24H25BrN2O4S
Molecular Weight517.45 g/mol
Exact Mass516.07
IUPAC Name8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2oc3ccc(Br)cc3c2c1)C(=O)CCC1(C#N)CC1
InChIInChI=1S/C24H25BrN2O4S/c1-15(2)11-20(21(28)7-8-24(14-26)9-10-24)27-32(29,30)17-4-6-23-19(13-17)18-12-16(25)3-5-22(18)31-23/h3-6,12-13,15,20,27H,7-11H2,1-2H3/t20-/m0/s1
InChIKeyFVQYDNDFYGYHLQ-FQEVSTJZSA-N
XLogP5.69
TPSA100.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677107
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide
CID 166666792
2-[(7-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677250
methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate
CID 156807279
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide
CID 166666807
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 120606461
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
N-[4-(ethylamino)-3-oxobutan-2-yl]dibenzofuran-2-sulfonamide
CID 173217037
(2S)-2-(dibenzofuran-2-ylsulfonylamino)pentanedioic acid
CID 54105476
(2S)-2-(dibenzofuran-2-ylsulfonylamino)pentanoic acid
CID 142643143
(2R)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-4-methylpentanoic acid
CID 59477230

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide?
The IUPAC name of 8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide (CID 166677278) is 8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide.
What is the SMILES notation for 8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide?
The canonical SMILES for 8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide is CC(C)C[C@H](NS(=O)(=O)c1ccc2oc3ccc(Br)cc3c2c1)C(=O)CCC1(C#N)CC1.
What is the InChIKey of 8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide?
The InChIKey is FVQYDNDFYGYHLQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25BrN2O4S/c1-15(2)11-20(21(28)7-8-24(14-26)9-10-24)27-32(29,30)17-4-6-23-19(13-17)18-12-16(25)3-5-22(18)31-23/h3-6,12-13,15,20,27H,7-11H2,1-2H3/t20-/m0/s1.
What are the key properties of 8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide?
8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide has a molecular weight of 517.45 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide is sourced from PubChem (CID 166677278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).