1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

C35H48ClN5O5S — CID 45377570

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2C3CCC2CC(NC(=O)Cc2ccc(S(=O)(=O)N(C)C)cc2)C3)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C35H48ClN5O5S/c1-24-6-9-31(23-33(24)36)41(35(44)27-14-18-39(19-15-27)25(2)42)17-5-16-40-29-10-11-30(40)22-28(21-29)37-34(43)20-26-7-12-32(13-8-26)47(45,46)38(3)4/h6-9,12-13,23,27-30H,5,10-11,14-22H2,1-4H3,(H,37,43)
InChIKeyDXRNATCYXVYYHT-UHFFFAOYSA-N
MW686.32 g/mol
LogP4.23
Rot. Bonds11

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (PubChem CID 45377570) has the molecular formula C35H48ClN5O5S and a molecular weight of 686.32 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
PubChem CID45377570
Molecular FormulaC35H48ClN5O5S
Molecular Weight686.32 g/mol
Exact Mass685.31
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2C3CCC2CC(NC(=O)Cc2ccc(S(=O)(=O)N(C)C)cc2)C3)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C35H48ClN5O5S/c1-24-6-9-31(23-33(24)36)41(35(44)27-14-18-39(19-15-27)25(2)42)17-5-16-40-29-10-11-30(40)22-28(21-29)37-34(43)20-26-7-12-32(13-8-26)47(45,46)38(3)4/h6-9,12-13,23,27-30H,5,10-11,14-22H2,1-4H3,(H,37,43)
InChIKeyDXRNATCYXVYYHT-UHFFFAOYSA-N
XLogP4.23
TPSA110.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (CID 45377570) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2C3CCC2CC(NC(=O)Cc2ccc(S(=O)(=O)N(C)C)cc2)C3)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The InChIKey is DXRNATCYXVYYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN5O5S/c1-24-6-9-31(23-33(24)36)41(35(44)27-14-18-39(19-15-27)25(2)42)17-5-16-40-29-10-11-30(40)22-28(21-29)37-34(43)20-26-7-12-32(13-8-26)47(45,46)38(3)4/h6-9,12-13,23,27-30H,5,10-11,14-22H2,1-4H3,(H,37,43).
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide has a molecular weight of 686.32 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[[2-[4-(dimethylsulfamoyl)phenyl]acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 45377570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).