N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C22H21N3O3S — CID 8757092

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESN#Cc1ccccc1CSCCNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N3O3S/c23-14-16-6-1-2-7-17(16)15-29-13-11-24-20(26)10-5-12-25-21(27)18-8-3-4-9-19(18)22(25)28/h1-4,6-9H,5,10-13,15H2,(H,24,26)
InChIKeySWIZBQXMRIVBGS-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.98
Rot. Bonds9

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 8757092) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID8757092
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESN#Cc1ccccc1CSCCNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N3O3S/c23-14-16-6-1-2-7-17(16)15-29-13-11-24-20(26)10-5-12-25-21(27)18-8-3-4-9-19(18)22(25)28/h1-4,6-9H,5,10-13,15H2,(H,24,26)
InChIKeySWIZBQXMRIVBGS-UHFFFAOYSA-N
XLogP2.98
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 46653367
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 46451070
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 55379953
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 51197452
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
CID 9471874
3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide
CID 56842591
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574020
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 46460118

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 8757092) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is N#Cc1ccccc1CSCCNC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is SWIZBQXMRIVBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c23-14-16-6-1-2-7-17(16)15-29-13-11-24-20(26)10-5-12-25-21(27)18-8-3-4-9-19(18)22(25)28/h1-4,6-9H,5,10-13,15H2,(H,24,26).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 407.50 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 8757092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).