N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide

C21H27ClN2O4S2 — CID 30263412

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
SMILESCC(C)Oc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S2/c1-16(2)28-19-10-8-18(9-11-19)24(30(3,26)27)14-21(25)23-12-13-29-15-17-6-4-5-7-20(17)22/h4-11,16H,12-15H2,1-3H3,(H,23,25)
InChIKeyKHMGZHAJBRPOQC-UHFFFAOYSA-N
MW471.04 g/mol
LogP3.94
Rot. Bonds11

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide (PubChem CID 30263412) has the molecular formula C21H27ClN2O4S2 and a molecular weight of 471.04 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
PubChem CID30263412
Molecular FormulaC21H27ClN2O4S2
Molecular Weight471.04 g/mol
Exact Mass470.11
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
SMILESCC(C)Oc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S2/c1-16(2)28-19-10-8-18(9-11-19)24(30(3,26)27)14-21(25)23-12-13-29-15-17-6-4-5-7-20(17)22/h4-11,16H,12-15H2,1-3H3,(H,23,25)
InChIKeyKHMGZHAJBRPOQC-UHFFFAOYSA-N
XLogP3.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034211
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30263560
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 4221931
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343423
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2176065
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21367262
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126416394
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 51342568
2-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-(3-phenylpropyl)acetamide
CID 30271513
N-[3-(2-chlorophenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 30220173

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide (CID 30263412) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide is CC(C)Oc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The InChIKey is KHMGZHAJBRPOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S2/c1-16(2)28-19-10-8-18(9-11-19)24(30(3,26)27)14-21(25)23-12-13-29-15-17-6-4-5-7-20(17)22/h4-11,16H,12-15H2,1-3H3,(H,23,25).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide has a molecular weight of 471.04 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide is sourced from PubChem (CID 30263412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).