(2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide

C22H24ClN3O4S — CID 69320843

IUPAC(2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O4S/c1-16(27)6-3-2-4-9-21(22(28)25-19-8-5-7-18(23)14-19)26-31(29,30)20-12-10-17(15-24)11-13-20/h5,7-8,10-14,21,26H,2-4,6,9H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyVPEQHYWYIXRIGJ-NRFANRHFSA-N
MW461.97 g/mol
LogP4.04
Rot. Bonds11

About (2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide

(2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide (PubChem CID 69320843) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide
PubChem CID69320843
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name(2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H24ClN3O4S/c1-16(27)6-3-2-4-9-21(22(28)25-19-8-5-7-18(23)14-19)26-31(29,30)20-12-10-17(15-24)11-13-20/h5,7-8,10-14,21,26H,2-4,6,9H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyVPEQHYWYIXRIGJ-NRFANRHFSA-N
XLogP4.04
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxononanamide
CID 69319568
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
(2R)-2-[(3-chlorophenyl)sulfonylamino]-N-hydroxyhexanamide
CID 131856473
N-(3-chlorophenyl)-3-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 126213924
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-chlorophenyl)-3-phenylpropanamide
CID 28539138
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
6-N-(3-chlorophenyl)-2-N-(4-cyanophenyl)pyridine-2,6-dicarboxamide
CID 109100845
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679441
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 8948938

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide (CID 69320843) is (2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide?
The InChIKey is VPEQHYWYIXRIGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-16(27)6-3-2-4-9-21(22(28)25-19-8-5-7-18(23)14-19)26-31(29,30)20-12-10-17(15-24)11-13-20/h5,7-8,10-14,21,26H,2-4,6,9H2,1H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide?
(2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide has a molecular weight of 461.97 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chlorophenyl)-2-[(4-cyanophenyl)sulfonylamino]-8-oxononanamide is sourced from PubChem (CID 69320843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).