N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide

C19H23ClN2O3S2 — CID 2910977

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCSCc1cccc(Cl)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H23ClN2O3S2/c1-15(22(27(2,24)25)18-9-4-3-5-10-18)19(23)21-11-12-26-14-16-7-6-8-17(20)13-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,21,23)
InChIKeyNFHOHLNIFUOFOK-UHFFFAOYSA-N
MW426.99 g/mol
LogP3.54
Rot. Bonds9

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 2910977) has the molecular formula C19H23ClN2O3S2 and a molecular weight of 426.99 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
PubChem CID2910977
Molecular FormulaC19H23ClN2O3S2
Molecular Weight426.99 g/mol
Exact Mass426.08
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)NCCSCc1cccc(Cl)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C19H23ClN2O3S2/c1-15(22(27(2,24)25)18-9-4-3-5-10-18)19(23)21-11-12-26-14-16-7-6-8-17(20)13-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,21,23)
InChIKeyNFHOHLNIFUOFOK-UHFFFAOYSA-N
XLogP3.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide (CID 2910977) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide is CC(C(=O)NCCSCc1cccc(Cl)c1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is NFHOHLNIFUOFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S2/c1-15(22(27(2,24)25)18-9-4-3-5-10-18)19(23)21-11-12-26-14-16-7-6-8-17(20)13-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,21,23).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 426.99 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 2910977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).