3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid

C24H21Cl3N2O4S — CID 66863753

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C24H21Cl3N2O4S/c25-19-5-1-16(2-6-19)23(17-3-7-20(26)8-4-17)29-12-15(13-29)14-34(32,33)28-22-10-18(24(30)31)9-21(27)11-22/h1-11,15,23,28H,12-14H2,(H,30,31)
InChIKeyKMHFFRBUBNFNBJ-UHFFFAOYSA-N
MW539.87 g/mol
LogP5.81
Rot. Bonds8

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid (PubChem CID 66863753) has the molecular formula C24H21Cl3N2O4S and a molecular weight of 539.87 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid
PubChem CID66863753
Molecular FormulaC24H21Cl3N2O4S
Molecular Weight539.87 g/mol
Exact Mass538.03
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C24H21Cl3N2O4S/c25-19-5-1-16(2-6-19)23(17-3-7-20(26)8-4-17)29-12-15(13-29)14-34(32,33)28-22-10-18(24(30)31)9-21(27)11-22/h1-11,15,23,28H,12-14H2,(H,30,31)
InChIKeyKMHFFRBUBNFNBJ-UHFFFAOYSA-N
XLogP5.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.87
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide
CID 66864431
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide
CID 68631269
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 68638182
2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid
CID 66865079
(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid
CID 66864411
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 66864635
2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
CID 66864602
(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
CID 66864601
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide
CID 66864410
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide
CID 67241404
1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 141357554
3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid
CID 82839718

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid (CID 66863753) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid?
The InChIKey is KMHFFRBUBNFNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3N2O4S/c25-19-5-1-16(2-6-19)23(17-3-7-20(26)8-4-17)29-12-15(13-29)14-34(32,33)28-22-10-18(24(30)31)9-21(27)11-22/h1-11,15,23,28H,12-14H2,(H,30,31).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid has a molecular weight of 539.87 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid is sourced from PubChem (CID 66863753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).