N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide

C22H26ClFN2O3S2 — CID 43910248

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1ccc(CS(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H26ClFN2O3S2/c23-20-5-4-6-21(24)19(20)15-30-14-11-25-22(27)18-9-7-17(8-10-18)16-31(28,29)26-12-2-1-3-13-26/h4-10H,1-3,11-16H2,(H,25,27)
InChIKeyGUQBNFNNFVDANQ-UHFFFAOYSA-N
MW485.05 g/mol
LogP4.46
Rot. Bonds9

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide (PubChem CID 43910248) has the molecular formula C22H26ClFN2O3S2 and a molecular weight of 485.05 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
PubChem CID43910248
Molecular FormulaC22H26ClFN2O3S2
Molecular Weight485.05 g/mol
Exact Mass484.11
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1ccc(CS(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H26ClFN2O3S2/c23-20-5-4-6-21(24)19(20)15-30-14-11-25-22(27)18-9-7-17(8-10-18)16-31(28,29)26-12-2-1-3-13-26/h4-10H,1-3,11-16H2,(H,25,27)
InChIKeyGUQBNFNNFVDANQ-UHFFFAOYSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 54.46
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-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99954898
(3S)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054719
4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 126335825
N-(2-tert-butylsulfanylethyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 38004690
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177989
N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 92676402
4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 46763529
N-[2-(4-methylphenyl)sulfanylethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 92675752
4-(piperidin-1-ylsulfonylmethyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 28566921
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
1-(benzenesulfonyl)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 133167748
N-[(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 30393897

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide (CID 43910248) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide is O=C(NCCSCc1c(F)cccc1Cl)c1ccc(CS(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
The InChIKey is GUQBNFNNFVDANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O3S2/c23-20-5-4-6-21(24)19(20)15-30-14-11-25-22(27)18-9-7-17(8-10-18)16-31(28,29)26-12-2-1-3-13-26/h4-10H,1-3,11-16H2,(H,25,27).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide has a molecular weight of 485.05 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide is sourced from PubChem (CID 43910248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).