1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine

C42H40Cl6N2O6S2 — CID 87886985

IUPAC1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine
SMILESCCCCS(=O)(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)C1.O=S(=O)(c1ccccc1)N1CC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C22H18Cl3NO3S.C20H22Cl3NO3S/c23-16-8-6-15(7-9-16)22(20-11-10-17(24)12-21(20)25)29-18-13-26(14-18)30(27,28)19-4-2-1-3-5-19;1-2-3-10-28(25,26)24-12-17(13-24)27-20(14-4-6-15(21)7-5-14)18-9-8-16(22)11-19(18)23/h1-12,18,22H,13-14H2;4-9,11,17,20H,2-3,10,12-13H2,1H3
InChIKeyQZGRGSMVRAFWIJ-UHFFFAOYSA-N
MW945.64 g/mol
LogP11.39
Rot. Bonds14

About 1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine

1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine (PubChem CID 87886985) has the molecular formula C42H40Cl6N2O6S2 and a molecular weight of 945.64 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine
PubChem CID87886985
Molecular FormulaC42H40Cl6N2O6S2
Molecular Weight945.64 g/mol
Exact Mass942.05
IUPAC Name1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine
SMILESCCCCS(=O)(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)C1.O=S(=O)(c1ccccc1)N1CC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C22H18Cl3NO3S.C20H22Cl3NO3S/c23-16-8-6-15(7-9-16)22(20-11-10-17(24)12-21(20)25)29-18-13-26(14-18)30(27,28)19-4-2-1-3-5-19;1-2-3-10-28(25,26)24-12-17(13-24)27-20(14-4-6-15(21)7-5-14)18-9-8-16(22)11-19(18)23/h1-12,18,22H,13-14H2;4-9,11,17,20H,2-3,10,12-13H2,1H3
InChIKeyQZGRGSMVRAFWIJ-UHFFFAOYSA-N
XLogP11.39
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.64
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine?
The IUPAC name of 1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine (CID 87886985) is 1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine?
The canonical SMILES for 1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine is CCCCS(=O)(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)C1.O=S(=O)(c1ccccc1)N1CC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine?
The InChIKey is QZGRGSMVRAFWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3NO3S.C20H22Cl3NO3S/c23-16-8-6-15(7-9-16)22(20-11-10-17(24)12-21(20)25)29-18-13-26(14-18)30(27,28)19-4-2-1-3-5-19;1-2-3-10-28(25,26)24-12-17(13-24)27-20(14-4-6-15(21)7-5-14)18-9-8-16(22)11-19(18)23/h1-12,18,22H,13-14H2;4-9,11,17,20H,2-3,10,12-13H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine?
1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine has a molecular weight of 945.64 g/mol, XLogP of 11.39, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine;1-butylsulfonyl-3-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]azetidine is sourced from PubChem (CID 87886985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).