N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide

C29H26ClFN2OS2 — CID 146324790

IUPACN-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide
SMILESO=C(NSc1ccc(CN(CCSc2ccccc2)Cc2c(F)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C29H26ClFN2OS2/c30-27-12-7-13-28(31)26(27)21-33(18-19-35-24-10-5-2-6-11-24)20-22-14-16-25(17-15-22)36-32-29(34)23-8-3-1-4-9-23/h1-17H,18-21H2,(H,32,34)
InChIKeySKVMQVPGDXDHJL-UHFFFAOYSA-N
MW537.13 g/mol
LogP7.71
Rot. Bonds11

About N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide

N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide (PubChem CID 146324790) has the molecular formula C29H26ClFN2OS2 and a molecular weight of 537.13 g/mol. Its IUPAC name is N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide
PubChem CID146324790
Molecular FormulaC29H26ClFN2OS2
Molecular Weight537.13 g/mol
Exact Mass536.12
IUPAC NameN-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide
SMILESO=C(NSc1ccc(CN(CCSc2ccccc2)Cc2c(F)cccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C29H26ClFN2OS2/c30-27-12-7-13-28(31)26(27)21-33(18-19-35-24-10-5-2-6-11-24)20-22-14-16-25(17-15-22)36-32-29(34)23-8-3-1-4-9-23/h1-17H,18-21H2,(H,32,34)
InChIKeySKVMQVPGDXDHJL-UHFFFAOYSA-N
XLogP7.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide
CID 88935004
[4-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 113371991
N'-[2-(2-chloro-6-fluorophenyl)acetyl]benzohydrazide
CID 4811592
4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide
CID 9124093
2-(2,6-dichlorophenyl)-N-(2-phenylsulfanylethyl)acetamide
CID 4255523
2-[benzyl-[(2,6-dichlorophenyl)methyl]amino]ethanol
CID 6456340
phenyl N-[(2-chloro-6-fluorophenyl)methyl]-N-methylcarbamate
CID 60628603
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(4-phenylphenyl)acetamide
CID 2450064
N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylsulfanylethanamine
CID 78962431
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
CID 56656109
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191215

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide?
The IUPAC name of N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide (CID 146324790) is N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide.
What is the SMILES notation for N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide?
The canonical SMILES for N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide is O=C(NSc1ccc(CN(CCSc2ccccc2)Cc2c(F)cccc2Cl)cc1)c1ccccc1.
What is the InChIKey of N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide?
The InChIKey is SKVMQVPGDXDHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN2OS2/c30-27-12-7-13-28(31)26(27)21-33(18-19-35-24-10-5-2-6-11-24)20-22-14-16-25(17-15-22)36-32-29(34)23-8-3-1-4-9-23/h1-17H,18-21H2,(H,32,34).
What are the key properties of N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide?
N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide has a molecular weight of 537.13 g/mol, XLogP of 7.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide is sourced from PubChem (CID 146324790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).