2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide

C21H25Cl2NO2S2 — CID 11976656

IUPAC2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide
SMILESCSCCc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3Cl)CCC2)cc1
InChIInChI=1S/C21H25Cl2NO2S2/c1-27-12-9-16-3-5-17(6-4-16)14-21(10-2-11-21)15-24-28(25,26)20-8-7-18(22)13-19(20)23/h3-8,13,24H,2,9-12,14-15H2,1H3
InChIKeyMBBABMHWPMXCBW-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.59
Rot. Bonds9

About 2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide

2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide (PubChem CID 11976656) has the molecular formula C21H25Cl2NO2S2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide
PubChem CID11976656
Molecular FormulaC21H25Cl2NO2S2
Molecular Weight458.48 g/mol
Exact Mass457.07
IUPAC Name2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide
SMILESCSCCc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3Cl)CCC2)cc1
InChIInChI=1S/C21H25Cl2NO2S2/c1-27-12-9-16-3-5-17(6-4-16)14-21(10-2-11-21)15-24-28(25,26)20-8-7-18(22)13-19(20)23/h3-8,13,24H,2,9-12,14-15H2,1H3
InChIKeyMBBABMHWPMXCBW-UHFFFAOYSA-N
XLogP5.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide
CID 11976658
3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide
CID 146601207
acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide
CID 162054654
2-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 115357865
4-chloro-N-[[1-[[3-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide
CID 11976887
4-acetyl-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide;3-chloro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide
CID 159372303
2,4-dichloro-N-(2-oxoethyl)benzenesulfonamide
CID 143489858
5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methylbenzenesulfonamide
CID 115755627
N-[(4-bromophenyl)methyl]-2,4-dichlorobenzenesulfonamide
CID 3842755
N-[[1-[(4-chlorophenyl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
CID 65196271
2,4-dichloro-N-(2-methoxyethyl)benzenesulfonamide
CID 15943940
4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090585

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide (CID 11976656) is 2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide is CSCCc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3Cl)CCC2)cc1.
What is the InChIKey of 2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide?
The InChIKey is MBBABMHWPMXCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO2S2/c1-27-12-9-16-3-5-17(6-4-16)14-21(10-2-11-21)15-24-28(25,26)20-8-7-18(22)13-19(20)23/h3-8,13,24H,2,9-12,14-15H2,1H3.
What are the key properties of 2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide?
2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide has a molecular weight of 458.48 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide is sourced from PubChem (CID 11976656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).