cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

C28H36Cl2FN5O3S — CID 53317679

IUPACcis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CC(N2CCN(S(=O)(=O)N(C)C)CC2)C1
InChIInChI=1S/C28H36Cl2FN5O3S/c1-32(2)40(38,39)36-12-10-35(11-13-36)24-18-34(19-24)17-22-15-28(22,21-6-9-25(29)26(30)14-21)27(37)33(3)16-20-4-7-23(31)8-5-20/h4-9,14,22,24H,10-13,15-19H2,1-3H3/t22-,28+/m0/s1
InChIKeyFFVBKVOXUHYWLQ-RBISFHTESA-N
MW612.60 g/mol
LogP3.16
Rot. Bonds9

About cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 53317679) has the molecular formula C28H36Cl2FN5O3S and a molecular weight of 612.60 g/mol. Its IUPAC name is cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
PubChem CID53317679
Molecular FormulaC28H36Cl2FN5O3S
Molecular Weight612.60 g/mol
Exact Mass611.19
IUPAC Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CC(N2CCN(S(=O)(=O)N(C)C)CC2)C1
InChIInChI=1S/C28H36Cl2FN5O3S/c1-32(2)40(38,39)36-12-10-35(11-13-36)24-18-34(19-24)17-22-15-28(22,21-6-9-25(29)26(30)14-21)27(37)33(3)16-20-4-7-23(31)8-5-20/h4-9,14,22,24H,10-13,15-19H2,1-3H3/t22-,28+/m0/s1
InChIKeyFFVBKVOXUHYWLQ-RBISFHTESA-N
XLogP3.16
TPSA67.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.60
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (CID 53317679) is cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CC(N2CCN(S(=O)(=O)N(C)C)CC2)C1.
What is the InChIKey of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is FFVBKVOXUHYWLQ-RBISFHTESA-N. The full InChI is InChI=1S/C28H36Cl2FN5O3S/c1-32(2)40(38,39)36-12-10-35(11-13-36)24-18-34(19-24)17-22-15-28(22,21-6-9-25(29)26(30)14-21)27(37)33(3)16-20-4-7-23(31)8-5-20/h4-9,14,22,24H,10-13,15-19H2,1-3H3/t22-,28+/m0/s1.
What are the key properties of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 612.60 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[3-[4-(dimethylsulfamoyl)piperazin-1-yl]azetidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 53317679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).