4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide

C18H21NO3S2 — CID 26352356

IUPAC4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)NCCCSc2ccccc2)cc1
InChIInChI=1S/C18H21NO3S2/c1-24(21,22)14-15-8-10-16(11-9-15)18(20)19-12-5-13-23-17-6-3-2-4-7-17/h2-4,6-11H,5,12-14H2,1H3,(H,19,20)
InChIKeyZXHGQGAWYLHVBO-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.14
Rot. Bonds8

About 4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide

4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide (PubChem CID 26352356) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide
PubChem CID26352356
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)NCCCSc2ccccc2)cc1
InChIInChI=1S/C18H21NO3S2/c1-24(21,22)14-15-8-10-16(11-9-15)18(20)19-12-5-13-23-17-6-3-2-4-7-17/h2-4,6-11H,5,12-14H2,1H3,(H,19,20)
InChIKeyZXHGQGAWYLHVBO-UHFFFAOYSA-N
XLogP3.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(Phenylsulfonylmethyl)benzamide
CID 786537
4-(4-tert-Butylphenylcarboxamidoethyl)benzenesulfonamide
CID 990581
Piperidine Derivative 3m
CID 14096766
4-{3-[(Phenylsulfonyl)amino]prop-1-Yn-1-Yl}-N-(3,3,3-Trifluoropropyl)benzamide
CID 73505242
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]benzamide
CID 130431459
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2-methyl-benzamide
CID 130431474
4-methyl-N-[2-(2-thienyl)ethyl]benzamide
CID 1511023
Benzamide, 2,2'-dithiobis(N-propyl-
CID 202209
4-tert-butyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 669716
4-sulfamoyl-N-(2-(4-sulfamoylphenyl)ethyl)benzamide
CID 10385283
4-{4-[(2R)-2-fluoro-1-(propane-2-sulfonamido)propan-2-yl]phenyl}-N-methylbenzamide
CID 9952446
4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide
CID 1759

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide?
The IUPAC name of 4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide (CID 26352356) is 4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide.
What is the SMILES notation for 4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide?
The canonical SMILES for 4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide is CS(=O)(=O)Cc1ccc(C(=O)NCCCSc2ccccc2)cc1.
What is the InChIKey of 4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide?
The InChIKey is ZXHGQGAWYLHVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-24(21,22)14-15-8-10-16(11-9-15)18(20)19-12-5-13-23-17-6-3-2-4-7-17/h2-4,6-11H,5,12-14H2,1H3,(H,19,20).
What are the key properties of 4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide?
4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide has a molecular weight of 363.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide is sourced from PubChem (CID 26352356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).