N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide

C23H21Cl2N3O4S — CID 69123302

IUPACN-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@]12Cc1ccc(C#N)cc1
InChIInChI=1S/C23H21Cl2N3O4S/c1-32-21-20(16-7-17(24)9-18(25)8-16)22(29)28-13-19(27-33(2,30)31)11-23(21,28)10-14-3-5-15(12-26)6-4-14/h3-9,19,27H,10-11,13H2,1-2H3/t19-,23-/m0/s1
InChIKeyLNAPGKNOCPPSFH-CVDCTZTESA-N
MW506.41 g/mol
LogP3.37
Rot. Bonds6

About N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide

N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide (PubChem CID 69123302) has the molecular formula C23H21Cl2N3O4S and a molecular weight of 506.41 g/mol. Its IUPAC name is N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide
PubChem CID69123302
Molecular FormulaC23H21Cl2N3O4S
Molecular Weight506.41 g/mol
Exact Mass505.06
IUPAC NameN-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@]12Cc1ccc(C#N)cc1
InChIInChI=1S/C23H21Cl2N3O4S/c1-32-21-20(16-7-17(24)9-18(25)8-16)22(29)28-13-19(27-33(2,30)31)11-23(21,28)10-14-3-5-15(12-26)6-4-14/h3-9,19,27H,10-11,13H2,1-2H3/t19-,23-/m0/s1
InChIKeyLNAPGKNOCPPSFH-CVDCTZTESA-N
XLogP3.37
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide?
The IUPAC name of N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide (CID 69123302) is N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@]12Cc1ccc(C#N)cc1.
What is the InChIKey of N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide?
The InChIKey is LNAPGKNOCPPSFH-CVDCTZTESA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S/c1-32-21-20(16-7-17(24)9-18(25)8-16)22(29)28-13-19(27-33(2,30)31)11-23(21,28)10-14-3-5-15(12-26)6-4-14/h3-9,19,27H,10-11,13H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide?
N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide has a molecular weight of 506.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide is sourced from PubChem (CID 69123302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).