(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

C22H22BrN3O3S — CID 166677107

IUPAC(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)C[C@H](NS(=O)c1ccc2oc3ccc(Br)cc3c2c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H22BrN3O3S/c1-13(2)9-18(21(27)25-22(12-24)7-8-22)26-30(28)15-4-6-20-17(11-15)16-10-14(23)3-5-19(16)29-20/h3-6,10-11,13,18,26H,7-9H2,1-2H3,(H,25,27)/t18-,30?/m0/s1
InChIKeyZZVPUDXXKRCROQ-RZQQEOIVSA-N
MW488.41 g/mol
LogP4.55
Rot. Bonds7

About (2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (PubChem CID 166677107) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is (2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
PubChem CID166677107
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)C[C@H](NS(=O)c1ccc2oc3ccc(Br)cc3c2c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H22BrN3O3S/c1-13(2)9-18(21(27)25-22(12-24)7-8-22)26-30(28)15-4-6-20-17(11-15)16-10-14(23)3-5-19(16)29-20/h3-6,10-11,13,18,26H,7-9H2,1-2H3,(H,25,27)/t18-,30?/m0/s1
InChIKeyZZVPUDXXKRCROQ-RZQQEOIVSA-N
XLogP4.55
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677250
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298627
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide
CID 166666792
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide
CID 166677278
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298518
(2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298277
N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 166666921
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (CID 166677107) is (2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is CC(C)C[C@H](NS(=O)c1ccc2oc3ccc(Br)cc3c2c1)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The InChIKey is ZZVPUDXXKRCROQ-RZQQEOIVSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-13(2)9-18(21(27)25-22(12-24)7-8-22)26-30(28)15-4-6-20-17(11-15)16-10-14(23)3-5-19(16)29-20/h3-6,10-11,13,18,26H,7-9H2,1-2H3,(H,25,27)/t18-,30?/m0/s1.
What are the key properties of (2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide has a molecular weight of 488.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is sourced from PubChem (CID 166677107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).