N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C19H21Cl2N3O3S — CID 139335460

IUPACN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESC=CS(=O)(=O)NC1CC2CC1CN2C(=O)NC(C)C#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2N3O3S/c1-3-28(26,27)23-18-10-15-9-14(18)11-24(15)19(25)22-12(2)4-5-13-6-7-16(20)17(21)8-13/h3,6-8,12,14-15,18,23H,1,9-11H2,2H3,(H,22,25)
InChIKeyPCSORDMKYVZNNN-UHFFFAOYSA-N
MW442.37 g/mol
LogP2.97
Rot. Bonds4

About N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide

N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 139335460) has the molecular formula C19H21Cl2N3O3S and a molecular weight of 442.37 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID139335460
Molecular FormulaC19H21Cl2N3O3S
Molecular Weight442.37 g/mol
Exact Mass441.07
IUPAC NameN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESC=CS(=O)(=O)NC1CC2CC1CN2C(=O)NC(C)C#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2N3O3S/c1-3-28(26,27)23-18-10-15-9-14(18)11-24(15)19(25)22-12(2)4-5-13-6-7-16(20)17(21)8-13/h3,6-8,12,14-15,18,23H,1,9-11H2,2H3,(H,22,25)
InChIKeyPCSORDMKYVZNNN-UHFFFAOYSA-N
XLogP2.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 139335460) is N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide is C=CS(=O)(=O)NC1CC2CC1CN2C(=O)NC(C)C#Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PCSORDMKYVZNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3S/c1-3-28(26,27)23-18-10-15-9-14(18)11-24(15)19(25)22-12(2)4-5-13-6-7-16(20)17(21)8-13/h3,6-8,12,14-15,18,23H,1,9-11H2,2H3,(H,22,25).
What are the key properties of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 442.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 139335460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).