2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide

C21H27N3O3S2 — CID 100758181

IUPAC2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H27N3O3S2/c1-23(29(26,27)20-11-9-19(28-2)10-12-20)16-21(25)22-15-17-5-7-18(8-6-17)24-13-3-4-14-24/h5-12H,3-4,13-16H2,1-2H3,(H,22,25)
InChIKeyVUAVKPSMVYGUJX-UHFFFAOYSA-N
MW433.60 g/mol
LogP2.95
Rot. Bonds8

About 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide

2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide (PubChem CID 100758181) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
PubChem CID100758181
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H27N3O3S2/c1-23(29(26,27)20-11-9-19(28-2)10-12-20)16-21(25)22-15-17-5-7-18(8-6-17)24-13-3-4-14-24/h5-12H,3-4,13-16H2,1-2H3,(H,22,25)
InChIKeyVUAVKPSMVYGUJX-UHFFFAOYSA-N
XLogP2.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(pyridin-3-ylsulfonyl)amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 55850501
2-[benzenesulfonyl(methyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 94538736
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 100594636
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125059439
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125059441
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100563559
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 1210701
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 28561266
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 133200145
2-[methyl-[(2R)-4-methylsulfanylbutan-2-yl]amino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 95773149
N-benzyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 966803
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561285

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide (CID 100758181) is 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide is CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?
The InChIKey is VUAVKPSMVYGUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-23(29(26,27)20-11-9-19(28-2)10-12-20)16-21(25)22-15-17-5-7-18(8-6-17)24-13-3-4-14-24/h5-12H,3-4,13-16H2,1-2H3,(H,22,25).
What are the key properties of 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide?
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide has a molecular weight of 433.60 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 100758181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).