2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide

C19H25N3O3S2 — CID 8595170

IUPAC2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCSc1ccc(CN(C)CC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H25N3O3S2/c1-14(16-6-10-18(11-7-16)27(20,24)25)21-19(23)13-22(2)12-15-4-8-17(26-3)9-5-15/h4-11,14H,12-13H2,1-3H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1
InChIKeyBUVFPDDBHNQLSE-CQSZACIVSA-N
MW407.56 g/mol
LogP2.37
Rot. Bonds8

About 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide

2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 8595170) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID8595170
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCSc1ccc(CN(C)CC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H25N3O3S2/c1-14(16-6-10-18(11-7-16)27(20,24)25)21-19(23)13-22(2)12-15-4-8-17(26-3)9-5-15/h4-11,14H,12-13H2,1-3H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1
InChIKeyBUVFPDDBHNQLSE-CQSZACIVSA-N
XLogP2.37
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8540898
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28544490
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28544492
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100503817
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 125053043
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28544794
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8695736
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28543966
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 26515915
2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8916279
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 8594865
2-[methyl(2-phenoxyethyl)amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8754897

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide (CID 8595170) is 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide is CSc1ccc(CN(C)CC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is BUVFPDDBHNQLSE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-14(16-6-10-18(11-7-16)27(20,24)25)21-19(23)13-22(2)12-15-4-8-17(26-3)9-5-15/h4-11,14H,12-13H2,1-3H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1.
What are the key properties of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 407.56 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 8595170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).