N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide

C19H23Cl2NO3S2 — CID 3829648

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)c(C)c1C
InChIInChI=1S/C19H23Cl2NO3S2/c1-12-10-18(25-4)13(2)14(3)19(12)27(23,24)22-8-9-26-11-15-16(20)6-5-7-17(15)21/h5-7,10,22H,8-9,11H2,1-4H3
InChIKeyIVCIJMBOUMTGSC-UHFFFAOYSA-N
MW448.44 g/mol
LogP5.14
Rot. Bonds8

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide (PubChem CID 3829648) has the molecular formula C19H23Cl2NO3S2 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
PubChem CID3829648
Molecular FormulaC19H23Cl2NO3S2
Molecular Weight448.44 g/mol
Exact Mass447.05
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)c(C)c1C
InChIInChI=1S/C19H23Cl2NO3S2/c1-12-10-18(25-4)13(2)14(3)19(12)27(23,24)22-8-9-26-11-15-16(20)6-5-7-17(15)21/h5-7,10,22H,8-9,11H2,1-4H3
InChIKeyIVCIJMBOUMTGSC-UHFFFAOYSA-N
XLogP5.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 55.14
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-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 126035196
4-methoxy-2,3,6-trimethyl-N-(2-sulfamoylethyl)benzenesulfonamide
CID 171675227
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]naphthalene-1-sulfonamide
CID 3513225
4-acetyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 3754145
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide
CID 3981315
4-methoxy-2,3,6-trimethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 3602682
4-methoxy-2,3,6-trimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 5163002
N-[2-(4-ethoxyphenyl)ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3527487
N-[(4-bromophenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3781710
N-[(3,5-dimethoxyphenyl)methyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 5014375
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2174897
3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
CID 2287405

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide (CID 3829648) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)c(C)c1C.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
The InChIKey is IVCIJMBOUMTGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO3S2/c1-12-10-18(25-4)13(2)14(3)19(12)27(23,24)22-8-9-26-11-15-16(20)6-5-7-17(15)21/h5-7,10,22H,8-9,11H2,1-4H3.
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide has a molecular weight of 448.44 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 3829648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).