2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide

C21H27N3O3S2 — CID 100508449

IUPAC2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide
SMILESCSc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1NC(=O)C(C)C
InChIInChI=1S/C21H27N3O3S2/c1-15(2)21(25)22-19-14-18(10-11-20(19)28-3)29(26,27)23-16-6-8-17(9-7-16)24-12-4-5-13-24/h6-11,14-15,23H,4-5,12-13H2,1-3H3,(H,22,25)
InChIKeyGEYNSWXTRVKUCZ-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.40
Rot. Bonds7

About 2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide

2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide (PubChem CID 100508449) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide
PubChem CID100508449
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide
SMILESCSc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1NC(=O)C(C)C
InChIInChI=1S/C21H27N3O3S2/c1-15(2)21(25)22-19-14-18(10-11-20(19)28-3)29(26,27)23-16-6-8-17(9-7-16)24-12-4-5-13-24/h6-11,14-15,23H,4-5,12-13H2,1-3H3,(H,22,25)
InChIKeyGEYNSWXTRVKUCZ-UHFFFAOYSA-N
XLogP4.40
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-methylsulfanyl-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]propanamide
CID 100602128
2-methyl-N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-2-methylsulfanylphenyl]propanamide
CID 133184701
N-[5-(butan-2-ylsulfamoyl)-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133219435
N-[2-methylsulfanyl-5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]phenyl]acetamide
CID 100505777
N-[5-[(2,3-dimethylphenyl)sulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 100621008
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 50947671
2-methyl-N-(2-methylsulfanyl-5-sulfamoylphenyl)propanamide
CID 100660836
N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 112985765
N-(2-fluoro-5-pyrrolidin-1-ylphenyl)-2-methylpropanamide
CID 110361779
2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid
CID 26965650
3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994
4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 109059218

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide (CID 100508449) is 2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide is CSc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1NC(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide?
The InChIKey is GEYNSWXTRVKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-15(2)21(25)22-19-14-18(10-11-20(19)28-3)29(26,27)23-16-6-8-17(9-7-16)24-12-4-5-13-24/h6-11,14-15,23H,4-5,12-13H2,1-3H3,(H,22,25).
What are the key properties of 2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide?
2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide has a molecular weight of 433.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 100508449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).