(2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide

C17H16IN3O3S — CID 86587560

IUPAC(2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)[C@H](Cc1cccc(C#N)c1)Nc1ccc(I)cc1
InChIInChI=1S/C17H16IN3O3S/c1-25(23,24)21-17(22)16(20-15-7-5-14(18)6-8-15)10-12-3-2-4-13(9-12)11-19/h2-9,16,20H,10H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyFUZKKGGZQBRVLJ-INIZCTEOSA-N
MW469.30 g/mol
LogP2.26
Rot. Bonds6

About (2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide

(2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide (PubChem CID 86587560) has the molecular formula C17H16IN3O3S and a molecular weight of 469.30 g/mol. Its IUPAC name is (2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide
PubChem CID86587560
Molecular FormulaC17H16IN3O3S
Molecular Weight469.30 g/mol
Exact Mass469.00
IUPAC Name(2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide
SMILESCS(=O)(=O)NC(=O)[C@H](Cc1cccc(C#N)c1)Nc1ccc(I)cc1
InChIInChI=1S/C17H16IN3O3S/c1-25(23,24)21-17(22)16(20-15-7-5-14(18)6-8-15)10-12-3-2-4-13(9-12)11-19/h2-9,16,20H,10H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyFUZKKGGZQBRVLJ-INIZCTEOSA-N
XLogP2.26
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide
CID 118978563
2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
CID 54947596
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
3-(2-methylpropyl)benzonitrile
CID 19024755
N-(3-cyanophenyl)-4-iodobenzamide
CID 875242
(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid
CID 11510839
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
(2S)-N-(4-cyanophenyl)-2-(4-iodoanilino)propanamide
CID 7492581
(2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide
CID 167756831
2-(3-cyanoanilino)-N-(4-iodophenyl)acetamide
CID 9101293

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide?
The IUPAC name of (2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide (CID 86587560) is (2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide.
What is the SMILES notation for (2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide?
The canonical SMILES for (2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide is CS(=O)(=O)NC(=O)[C@H](Cc1cccc(C#N)c1)Nc1ccc(I)cc1.
What is the InChIKey of (2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide?
The InChIKey is FUZKKGGZQBRVLJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16IN3O3S/c1-25(23,24)21-17(22)16(20-15-7-5-14(18)6-8-15)10-12-3-2-4-13(9-12)11-19/h2-9,16,20H,10H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide?
(2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide has a molecular weight of 469.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-cyanophenyl)-2-(4-iodoanilino)-N-methylsulfonylpropanamide is sourced from PubChem (CID 86587560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).