N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide

C21H26N2O4S2 — CID 4880562

IUPACN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide
SMILESCc1ccc(NC(=O)CCCSc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H26N2O4S2/c1-17-9-10-18(16-20(17)29(25,26)23-11-13-27-14-12-23)22-21(24)8-5-15-28-19-6-3-2-4-7-19/h2-4,6-7,9-10,16H,5,8,11-15H2,1H3,(H,22,24)
InChIKeyYHAAWCNWMHMMBD-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.53
Rot. Bonds8

About N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide

N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide (PubChem CID 4880562) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide
PubChem CID4880562
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide
SMILESCc1ccc(NC(=O)CCCSc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H26N2O4S2/c1-17-9-10-18(16-20(17)29(25,26)23-11-13-27-14-12-23)22-21(24)8-5-15-28-19-6-3-2-4-7-19/h2-4,6-7,9-10,16H,5,8,11-15H2,1H3,(H,22,24)
InChIKeyYHAAWCNWMHMMBD-UHFFFAOYSA-N
XLogP3.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide (CID 4880562) is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide is Cc1ccc(NC(=O)CCCSc2ccccc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide?
The InChIKey is YHAAWCNWMHMMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-17-9-10-18(16-20(17)29(25,26)23-11-13-27-14-12-23)22-21(24)8-5-15-28-19-6-3-2-4-7-19/h2-4,6-7,9-10,16H,5,8,11-15H2,1H3,(H,22,24).
What are the key properties of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide?
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide has a molecular weight of 434.58 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 4880562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).