3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile

C27H17Cl2N3O4S — CID 87320058

IUPAC3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2c3ccc(C=O)c(=O)n3[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H17Cl2N3O4S/c28-21-9-4-18(5-10-21)25-26(19-6-11-22(29)12-7-19)32(24-13-8-20(16-33)27(34)31(24)25)37(35,36)23-3-1-2-17(14-23)15-30/h1-14,16,25-26H/t25-,26+/m0/s1
InChIKeyDULPSNZKXVVPGP-IZZNHLLZSA-N
MW550.42 g/mol
LogP5.38
Rot. Bonds5

About 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile

3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile (PubChem CID 87320058) has the molecular formula C27H17Cl2N3O4S and a molecular weight of 550.42 g/mol. Its IUPAC name is 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
PubChem CID87320058
Molecular FormulaC27H17Cl2N3O4S
Molecular Weight550.42 g/mol
Exact Mass549.03
IUPAC Name3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2c3ccc(C=O)c(=O)n3[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H17Cl2N3O4S/c28-21-9-4-18(5-10-21)25-26(19-6-11-22(29)12-7-19)32(24-13-8-20(16-33)27(34)31(24)25)37(35,36)23-3-1-2-17(14-23)15-30/h1-14,16,25-26H/t25-,26+/m0/s1
InChIKeyDULPSNZKXVVPGP-IZZNHLLZSA-N
XLogP5.38
TPSA100.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile (CID 87320058) is 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2c3ccc(C=O)c(=O)n3[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?
The InChIKey is DULPSNZKXVVPGP-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H17Cl2N3O4S/c28-21-9-4-18(5-10-21)25-26(19-6-11-22(29)12-7-19)32(24-13-8-20(16-33)27(34)31(24)25)37(35,36)23-3-1-2-17(14-23)15-30/h1-14,16,25-26H/t25-,26+/m0/s1.
What are the key properties of 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile?
3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile has a molecular weight of 550.42 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-2,3-bis(4-chlorophenyl)-6-formyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 87320058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).