N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine

C29H31ClF2N2O2S — CID 10119850

IUPACN-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc(C(c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C29H31ClF2N2O2S/c1-4-33(5-2)17-20-6-8-21(9-7-20)28(22-10-12-25(30)13-11-22)34-18-24(19-34)29(37(3,35)36)23-14-26(31)16-27(32)15-23/h6-16,28H,4-5,17-19H2,1-3H3
InChIKeyDNSAMEDOWYYVOS-UHFFFAOYSA-N
MW545.10 g/mol
LogP6.32
Rot. Bonds9

About N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine

N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine (PubChem CID 10119850) has the molecular formula C29H31ClF2N2O2S and a molecular weight of 545.10 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine
PubChem CID10119850
Molecular FormulaC29H31ClF2N2O2S
Molecular Weight545.10 g/mol
Exact Mass544.18
IUPAC NameN-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc(C(c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C29H31ClF2N2O2S/c1-4-33(5-2)17-20-6-8-21(9-7-20)28(22-10-12-25(30)13-11-22)34-18-24(19-34)29(37(3,35)36)23-14-26(31)16-27(32)15-23/h6-16,28H,4-5,17-19H2,1-3H3
InChIKeyDNSAMEDOWYYVOS-UHFFFAOYSA-N
XLogP6.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.10
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine with MolForge

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Related Compounds

1-(Bis(4-chlorophenyl)methyl)-3-((3,5-difluorophenyl)(methylsulfonyl)methylene)azetidine
CID 9810861
1-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[(4-chlorophenyl)methyl]piperazine
CID 134153223
Azetidine derivative 1
CID 11167515
N-[1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide
CID 72803415
(3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide
CID 102525312
1-[(4-Chlorophenyl)-(2,4-dichlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine
CID 9806959
1-[Bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine
CID 9827141
1-Benzhydryl-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine
CID 9845319
1-Benzhydryl-3-[(3-fluorophenyl)-methylsulfonylmethylidene]azetidine
CID 9866101
1-Benzhydryl-3-[methylsulfonyl-[3-(trifluoromethyl)phenyl]methylidene]azetidine
CID 9933807
1-[Bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine
CID 10118349
1-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]pyrrolidine
CID 10119765

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine (CID 10119850) is N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine is CCN(CC)Cc1ccc(C(c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine?
The InChIKey is DNSAMEDOWYYVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N2O2S/c1-4-33(5-2)17-20-6-8-21(9-7-20)28(22-10-12-25(30)13-11-22)34-18-24(19-34)29(37(3,35)36)23-14-26(31)16-27(32)15-23/h6-16,28H,4-5,17-19H2,1-3H3.
What are the key properties of N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine?
N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine has a molecular weight of 545.10 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 10119850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).