N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide

C22H26Cl2N2O3S2 — CID 99954898

IUPACN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H26Cl2N2O3S2/c23-20-9-6-18(14-21(20)24)15-30-13-10-25-22(27)19-7-4-17(5-8-19)16-31(28,29)26-11-2-1-3-12-26/h4-9,14H,1-3,10-13,15-16H2,(H,25,27)
InChIKeyNJCPKVNOCQGQRJ-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.97
Rot. Bonds9

About N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide (PubChem CID 99954898) has the molecular formula C22H26Cl2N2O3S2 and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
PubChem CID99954898
Molecular FormulaC22H26Cl2N2O3S2
Molecular Weight501.50 g/mol
Exact Mass500.08
IUPAC NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H26Cl2N2O3S2/c23-20-9-6-18(14-21(20)24)15-30-13-10-25-22(27)19-7-4-17(5-8-19)16-31(28,29)26-11-2-1-3-12-26/h4-9,14H,1-3,10-13,15-16H2,(H,25,27)
InChIKeyNJCPKVNOCQGQRJ-UHFFFAOYSA-N
XLogP4.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.97
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-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 43910248
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43922683
N-(2-tert-butylsulfanylethyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 38004690
N-(2-cyclohexylsulfanylethyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 92676402
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-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 30379302
N-(2,5-dichlorophenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 30378930
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132667749
(3S)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98054719
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 43922691

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide (CID 99954898) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide is O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
The InChIKey is NJCPKVNOCQGQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3S2/c23-20-9-6-18(14-21(20)24)15-30-13-10-25-22(27)19-7-4-17(5-8-19)16-31(28,29)26-11-2-1-3-12-26/h4-9,14H,1-3,10-13,15-16H2,(H,25,27).
What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide?
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide has a molecular weight of 501.50 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide is sourced from PubChem (CID 99954898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).