2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide

C17H18ClNO3S2 — CID 32577044

IUPAC2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)NCCCSc2ccccc2)c1
InChIInChI=1S/C17H18ClNO3S2/c1-24(21,22)14-8-9-16(18)15(12-14)17(20)19-10-5-11-23-13-6-3-2-4-7-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,20)
InChIKeyVOCLFIBPWAAYKM-UHFFFAOYSA-N
MW383.92 g/mol
LogP3.66
Rot. Bonds7

About 2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide

2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide (PubChem CID 32577044) has the molecular formula C17H18ClNO3S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is 2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide
PubChem CID32577044
Molecular FormulaC17H18ClNO3S2
Molecular Weight383.92 g/mol
Exact Mass383.04
IUPAC Name2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)NCCCSc2ccccc2)c1
InChIInChI=1S/C17H18ClNO3S2/c1-24(21,22)14-8-9-16(18)15(12-14)17(20)19-10-5-11-23-13-6-3-2-4-7-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,20)
InChIKeyVOCLFIBPWAAYKM-UHFFFAOYSA-N
XLogP3.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 53.66
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

2-chloro-5-(diethylsulfamoyl)-N-(3-phenylsulfanylpropyl)benzamide
CID 27828585
5-(diethylsulfamoyl)-2-fluoro-N-(3-phenylsulfanylpropyl)benzamide
CID 38766346
2-chloro-N-[2-(3-chlorophenyl)ethyl]-5-methylsulfonylbenzamide
CID 39730732
N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide
CID 55921133
4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide
CID 26352356
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-methylsulfonylbenzamide
CID 78852432
N-(2-benzamidoethyl)-2-chloro-5-(methylsulfamoyl)benzamide
CID 38196368
3-(4-chlorophenyl)sulfonyl-N-(3-phenylsulfanylpropyl)propanamide
CID 46584501
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide
CID 78810749
2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 9482877
2-chloro-5-(methylsulfamoyl)-N-[3-(2-phenylethoxy)propyl]benzamide
CID 55945095
5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 27828924

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide?
The IUPAC name of 2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide (CID 32577044) is 2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide.
What is the SMILES notation for 2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide?
The canonical SMILES for 2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide is CS(=O)(=O)c1ccc(Cl)c(C(=O)NCCCSc2ccccc2)c1.
What is the InChIKey of 2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide?
The InChIKey is VOCLFIBPWAAYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S2/c1-24(21,22)14-8-9-16(18)15(12-14)17(20)19-10-5-11-23-13-6-3-2-4-7-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,20).
What are the key properties of 2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide?
2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide has a molecular weight of 383.92 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide is sourced from PubChem (CID 32577044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).