3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide

C17H20N2O3S2 — CID 40809207

IUPAC3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide
SMILESCSCc1cccc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C17H20N2O3S2/c1-12(14-6-8-16(9-7-14)24(18,21)22)19-17(20)15-5-3-4-13(10-15)11-23-2/h3-10,12H,11H2,1-2H3,(H,19,20)(H2,18,21,22)/t12-/m1/s1
InChIKeyYNKSVRJNUNHJDK-GFCCVEGCSA-N
MW364.49 g/mol
LogP2.69
Rot. Bonds6

About 3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide

3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide (PubChem CID 40809207) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide
PubChem CID40809207
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide
SMILESCSCc1cccc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C17H20N2O3S2/c1-12(14-6-8-16(9-7-14)24(18,21)22)19-17(20)15-5-3-4-13(10-15)11-23-2/h3-10,12H,11H2,1-2H3,(H,19,20)(H2,18,21,22)/t12-/m1/s1
InChIKeyYNKSVRJNUNHJDK-GFCCVEGCSA-N
XLogP2.69
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylsulfanylmethyl)-N-(4-sulfamoylphenyl)benzamide
CID 9035038
3-(difluoromethoxy)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide
CID 2537276
(2R)-3-hydroxy-2-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 80749917
N-(1-hydroxy-4-methylpentan-3-yl)-3-(methylsulfanylmethyl)benzamide
CID 103782460
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-3-(methylsulfanylmethyl)benzamide
CID 9470598
3-(2-aminoethyl)-N-[(1R)-1-phenylethyl]benzamide
CID 107863937
3-(3-methylphenyl)-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 51276671
3-amino-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 43702371
4-(phenylsulfamoyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide
CID 2446305
4-(phenylsulfamoyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzamide
CID 2446308
3-(aminomethyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 119044888
N-[1-[4-(aminomethyl)phenyl]ethyl]-3-hydroxybenzamide
CID 60917725

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide?
The IUPAC name of 3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide (CID 40809207) is 3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide?
The canonical SMILES for 3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide is CSCc1cccc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide?
The InChIKey is YNKSVRJNUNHJDK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-12(14-6-8-16(9-7-14)24(18,21)22)19-17(20)15-5-3-4-13(10-15)11-23-2/h3-10,12H,11H2,1-2H3,(H,19,20)(H2,18,21,22)/t12-/m1/s1.
What are the key properties of 3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide?
3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide has a molecular weight of 364.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide is sourced from PubChem (CID 40809207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).