N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide

C23H21Cl2FN2O2S — CID 11167515

IUPACN-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide
SMILESC[C@H]1C(NS(=O)(=O)c2ccc(F)cc2)CN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2FN2O2S/c1-15-22(27-31(29,30)21-12-10-20(26)11-13-21)14-28(15)23(16-2-6-18(24)7-3-16)17-4-8-19(25)9-5-17/h2-13,15,22-23,27H,14H2,1H3/t15-,22?/m0/s1
InChIKeyBNBGRXOGPFOPLL-UEDXYCIISA-N
MW479.40 g/mol
LogP5.27
Rot. Bonds6

About N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide

N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 11167515) has the molecular formula C23H21Cl2FN2O2S and a molecular weight of 479.40 g/mol. Its IUPAC name is N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide
PubChem CID11167515
Molecular FormulaC23H21Cl2FN2O2S
Molecular Weight479.40 g/mol
Exact Mass478.07
IUPAC NameN-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide
SMILESC[C@H]1C(NS(=O)(=O)c2ccc(F)cc2)CN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2FN2O2S/c1-15-22(27-31(29,30)21-12-10-20(26)11-13-21)14-28(15)23(16-2-6-18(24)7-3-16)17-4-8-19(25)9-5-17/h2-13,15,22-23,27H,14H2,1H3/t15-,22?/m0/s1
InChIKeyBNBGRXOGPFOPLL-UEDXYCIISA-N
XLogP5.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide (CID 11167515) is N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide is C[C@H]1C(NS(=O)(=O)c2ccc(F)cc2)CN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is BNBGRXOGPFOPLL-UEDXYCIISA-N. The full InChI is InChI=1S/C23H21Cl2FN2O2S/c1-15-22(27-31(29,30)21-12-10-20(26)11-13-21)14-28(15)23(16-2-6-18(24)7-3-16)17-4-8-19(25)9-5-17/h2-13,15,22-23,27H,14H2,1H3/t15-,22?/m0/s1.
What are the key properties of N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide?
N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 479.40 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 11167515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).