N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide

C25H26Cl2N2O3S2 — CID 126415670

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCSCc2c(Cl)cccc2Cl)cc1S(=O)(=O)Nc1cccc(C)c1C
InChIInChI=1S/C25H26Cl2N2O3S2/c1-16-6-4-9-23(18(16)3)29-34(31,32)24-14-19(11-10-17(24)2)25(30)28-12-13-33-15-20-21(26)7-5-8-22(20)27/h4-11,14,29H,12-13,15H2,1-3H3,(H,28,30)
InChIKeyGDFQZZSIDFWPSV-UHFFFAOYSA-N
MW537.53 g/mol
LogP6.38
Rot. Bonds9

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide (PubChem CID 126415670) has the molecular formula C25H26Cl2N2O3S2 and a molecular weight of 537.53 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
PubChem CID126415670
Molecular FormulaC25H26Cl2N2O3S2
Molecular Weight537.53 g/mol
Exact Mass536.08
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCSCc2c(Cl)cccc2Cl)cc1S(=O)(=O)Nc1cccc(C)c1C
InChIInChI=1S/C25H26Cl2N2O3S2/c1-16-6-4-9-23(18(16)3)29-34(31,32)24-14-19(11-10-17(24)2)25(30)28-12-13-33-15-20-21(26)7-5-8-22(20)27/h4-11,14,29H,12-13,15H2,1-3H3,(H,28,30)
InChIKeyGDFQZZSIDFWPSV-UHFFFAOYSA-N
XLogP6.38
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 3949074
N-(2-benzylsulfanylethyl)-4-chloro-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 4285885
N-(2-cyclohexylsulfanylethyl)-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 4686670
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3469955
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 5035675
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3692029
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2176230
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100565123
methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507003
4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 46763529
3-[(2,3-dimethylphenyl)sulfamoyl]-N-[(2-ethoxyphenyl)methyl]-4-methylbenzamide
CID 92675351
ethyl 2-chloro-4-[[3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 46770634

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide (CID 126415670) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCSCc2c(Cl)cccc2Cl)cc1S(=O)(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
The InChIKey is GDFQZZSIDFWPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3S2/c1-16-6-4-9-23(18(16)3)29-34(31,32)24-14-19(11-10-17(24)2)25(30)28-12-13-33-15-20-21(26)7-5-8-22(20)27/h4-11,14,29H,12-13,15H2,1-3H3,(H,28,30).
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide has a molecular weight of 537.53 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide is sourced from PubChem (CID 126415670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).