N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide

C23H27Cl2N3O4S — CID 24980508

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
SMILESCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2N3O4S/c1-16(17-4-6-20(24)21(25)14-17)26-23(29)19-15-18(5-7-22(19)27-8-2-3-9-27)33(30,31)28-10-12-32-13-11-28/h4-7,14-16H,2-3,8-13H2,1H3,(H,26,29)
InChIKeyRHTUOXLZSJQABN-UHFFFAOYSA-N
MW512.46 g/mol
LogP4.11
Rot. Bonds6

About N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide

N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 24980508) has the molecular formula C23H27Cl2N3O4S and a molecular weight of 512.46 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
PubChem CID24980508
Molecular FormulaC23H27Cl2N3O4S
Molecular Weight512.46 g/mol
Exact Mass511.11
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
SMILESCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2N3O4S/c1-16(17-4-6-20(24)21(25)14-17)26-23(29)19-15-18(5-7-22(19)27-8-2-3-9-27)33(30,31)28-10-12-32-13-11-28/h4-7,14-16H,2-3,8-13H2,1H3,(H,26,29)
InChIKeyRHTUOXLZSJQABN-UHFFFAOYSA-N
XLogP4.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide (CID 24980508) is N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide is CC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is RHTUOXLZSJQABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4S/c1-16(17-4-6-20(24)21(25)14-17)26-23(29)19-15-18(5-7-22(19)27-8-2-3-9-27)33(30,31)28-10-12-32-13-11-28/h4-7,14-16H,2-3,8-13H2,1H3,(H,26,29).
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide?
N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 512.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 24980508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).