4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile

C21H16Cl2N4O3S — CID 142041703

IUPAC4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile
SMILESC[C@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21
InChIInChI=1S/C21H16Cl2N4O3S/c1-21(10-13-3-5-14(11-24)6-4-13)19(28)26(17-8-15(22)7-16(23)9-17)20-25-12-18(27(20)21)31(2,29)30/h3-9,12H,10H2,1-2H3/t21-/m0/s1
InChIKeyWKYQMKRZACLSOX-NRFANRHFSA-N
MW475.36 g/mol
LogP4.10
Rot. Bonds4

About 4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile

4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile (PubChem CID 142041703) has the molecular formula C21H16Cl2N4O3S and a molecular weight of 475.36 g/mol. Its IUPAC name is 4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile
PubChem CID142041703
Molecular FormulaC21H16Cl2N4O3S
Molecular Weight475.36 g/mol
Exact Mass474.03
IUPAC Name4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile
SMILESC[C@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21
InChIInChI=1S/C21H16Cl2N4O3S/c1-21(10-13-3-5-14(11-24)6-4-13)19(28)26(17-8-15(22)7-16(23)9-17)20-25-12-18(27(20)21)31(2,29)30/h3-9,12H,10H2,1-2H3/t21-/m0/s1
InChIKeyWKYQMKRZACLSOX-NRFANRHFSA-N
XLogP4.10
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile (CID 142041703) is 4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile is C[C@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21.
What is the InChIKey of 4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile?
The InChIKey is WKYQMKRZACLSOX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3S/c1-21(10-13-3-5-14(11-24)6-4-13)19(28)26(17-8-15(22)7-16(23)9-17)20-25-12-18(27(20)21)31(2,29)30/h3-9,12H,10H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile?
4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile has a molecular weight of 475.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 142041703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).