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

C25H31Cl2FN4O3S — CID 51003494

IUPACcis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-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]1CN1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C25H31Cl2FN4O3S/c1-29(2)36(34,35)32-12-10-31(11-13-32)17-20-15-25(20,19-6-9-22(26)23(27)14-19)24(33)30(3)16-18-4-7-21(28)8-5-18/h4-9,14,20H,10-13,15-17H2,1-3H3/t20-,25+/m0/s1
InChIKeyJEZKKPXWSVQUPH-NBGIEHNGSA-N
MW557.52 g/mol
LogP3.47
Rot. Bonds8

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

cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 51003494) has the molecular formula C25H31Cl2FN4O3S and a molecular weight of 557.52 g/mol. Its IUPAC name is cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
PubChem CID51003494
Molecular FormulaC25H31Cl2FN4O3S
Molecular Weight557.52 g/mol
Exact Mass556.15
IUPAC Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-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]1CN1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C25H31Cl2FN4O3S/c1-29(2)36(34,35)32-12-10-31(11-13-32)17-20-15-25(20,19-6-9-22(26)23(27)14-19)24(33)30(3)16-18-4-7-21(28)8-5-18/h4-9,14,20H,10-13,15-17H2,1-3H3/t20-,25+/m0/s1
InChIKeyJEZKKPXWSVQUPH-NBGIEHNGSA-N
XLogP3.47
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (CID 51003494) is cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-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-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-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]1CN1CCN(S(=O)(=O)N(C)C)CC1.
What is the InChIKey of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is JEZKKPXWSVQUPH-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H31Cl2FN4O3S/c1-29(2)36(34,35)32-12-10-31(11-13-32)17-20-15-25(20,19-6-9-22(26)23(27)14-19)24(33)30(3)16-18-4-7-21(28)8-5-18/h4-9,14,20H,10-13,15-17H2,1-3H3/t20-,25+/m0/s1.
What are the key properties of cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 557.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(3,4-dichlorophenyl)-2-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 51003494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).