N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine

C31H35ClF2N2O4S — CID 10121565

IUPACN-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
SMILESCOCCN(CCOC)Cc1ccc(C(c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C31H35ClF2N2O4S/c1-39-14-12-35(13-15-40-2)19-22-4-6-23(7-5-22)30(24-8-10-27(32)11-9-24)36-20-26(21-36)31(41(3,37)38)25-16-28(33)18-29(34)17-25/h4-11,16-18,30H,12-15,19-21H2,1-3H3
InChIKeyQPWBDGPMUJCLIB-UHFFFAOYSA-N
MW605.15 g/mol
LogP5.57
Rot. Bonds13

About N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine

N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine (PubChem CID 10121565) has the molecular formula C31H35ClF2N2O4S and a molecular weight of 605.15 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
PubChem CID10121565
Molecular FormulaC31H35ClF2N2O4S
Molecular Weight605.15 g/mol
Exact Mass604.20
IUPAC NameN-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
SMILESCOCCN(CCOC)Cc1ccc(C(c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C31H35ClF2N2O4S/c1-39-14-12-35(13-15-40-2)19-22-4-6-23(7-5-22)30(24-8-10-27(32)11-9-24)36-20-26(21-36)31(41(3,37)38)25-16-28(33)18-29(34)17-25/h4-11,16-18,30H,12-15,19-21H2,1-3H3
InChIKeyQPWBDGPMUJCLIB-UHFFFAOYSA-N
XLogP5.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.15
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine?
The IUPAC name of N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine (CID 10121565) is N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine is COCCN(CCOC)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]-2-methoxy-N-(2-methoxyethyl)ethanamine?
The InChIKey is QPWBDGPMUJCLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N2O4S/c1-39-14-12-35(13-15-40-2)19-22-4-6-23(7-5-22)30(24-8-10-27(32)11-9-24)36-20-26(21-36)31(41(3,37)38)25-16-28(33)18-29(34)17-25/h4-11,16-18,30H,12-15,19-21H2,1-3H3.
What are the key properties of N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine?
N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine has a molecular weight of 605.15 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 6 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]-2-methoxy-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 10121565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).