3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide

C26H28N2O4S2 — CID 100617845

IUPAC3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C26H28N2O4S2/c1-32-24-15-14-22(34(30,31)28-17-7-8-18-28)19-20(24)13-16-26(29)27-23-11-5-6-12-25(23)33-21-9-3-2-4-10-21/h2-6,9-12,14-15,19H,7-8,13,16-18H2,1H3,(H,27,29)
InChIKeyAPHXTVQAFWNMFN-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.20
Rot. Bonds9

About 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide

3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide (PubChem CID 100617845) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide
PubChem CID100617845
Molecular FormulaC26H28N2O4S2
Molecular Weight496.65 g/mol
Exact Mass496.15
IUPAC Name3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C26H28N2O4S2/c1-32-24-15-14-22(34(30,31)28-17-7-8-18-28)19-20(24)13-16-26(29)27-23-11-5-6-12-25(23)33-21-9-3-2-4-10-21/h2-6,9-12,14-15,19H,7-8,13,16-18H2,1H3,(H,27,29)
InChIKeyAPHXTVQAFWNMFN-UHFFFAOYSA-N
XLogP5.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-naphthalen-1-ylpropanamide
CID 100730114
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-(2-methylphenyl)propanamide
CID 100747000
N-(2-bromophenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 100511227
N-(2,4-dimethoxyphenyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 100718511
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methoxyphenyl)propanamide
CID 55370121
2-[3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanoylamino]-N-propylbenzamide
CID 100768401
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-pentan-3-ylpropanamide
CID 100725262
N-(3-acetylphenyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 100526473
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-(3-methylphenyl)propanamide
CID 100504157
3-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 100767673
methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate
CID 100566364
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-pentan-2-ylpropanamide
CID 133265330

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide?
The IUPAC name of 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide (CID 100617845) is 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide?
The canonical SMILES for 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide?
The InChIKey is APHXTVQAFWNMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c1-32-24-15-14-22(34(30,31)28-17-7-8-18-28)19-20(24)13-16-26(29)27-23-11-5-6-12-25(23)33-21-9-3-2-4-10-21/h2-6,9-12,14-15,19H,7-8,13,16-18H2,1H3,(H,27,29).
What are the key properties of 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide?
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide has a molecular weight of 496.65 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide is sourced from PubChem (CID 100617845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).