1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one

C29H29ClN4O3S2 — CID 56668428

IUPAC1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one
SMILESO=C(CNc1ccc(S(=O)(=O)N2CCCCC2)cc1)CSc1ncc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C29H29ClN4O3S2/c30-23-11-9-22(10-12-23)28-20-32-29(34(28)25-7-3-1-4-8-25)38-21-26(35)19-31-24-13-15-27(16-14-24)39(36,37)33-17-5-2-6-18-33/h1,3-4,7-16,20,31H,2,5-6,17-19,21H2
InChIKeyNPQHIVFUTZPBRA-UHFFFAOYSA-N
MW581.16 g/mol
LogP6.14
Rot. Bonds10

About 1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one

1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one (PubChem CID 56668428) has the molecular formula C29H29ClN4O3S2 and a molecular weight of 581.16 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one
PubChem CID56668428
Molecular FormulaC29H29ClN4O3S2
Molecular Weight581.16 g/mol
Exact Mass580.14
IUPAC Name1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one
SMILESO=C(CNc1ccc(S(=O)(=O)N2CCCCC2)cc1)CSc1ncc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C29H29ClN4O3S2/c30-23-11-9-22(10-12-23)28-20-32-29(34(28)25-7-3-1-4-8-25)38-21-26(35)19-31-24-13-15-27(16-14-24)39(36,37)33-17-5-2-6-18-33/h1,3-4,7-16,20,31H,2,5-6,17-19,21H2
InChIKeyNPQHIVFUTZPBRA-UHFFFAOYSA-N
XLogP6.14
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.16
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one (CID 56668428) is 1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one is O=C(CNc1ccc(S(=O)(=O)N2CCCCC2)cc1)CSc1ncc(-c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one?
The InChIKey is NPQHIVFUTZPBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3S2/c30-23-11-9-22(10-12-23)28-20-32-29(34(28)25-7-3-1-4-8-25)38-21-26(35)19-31-24-13-15-27(16-14-24)39(36,37)33-17-5-2-6-18-33/h1,3-4,7-16,20,31H,2,5-6,17-19,21H2.
What are the key properties of 1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one?
1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one has a molecular weight of 581.16 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one is sourced from PubChem (CID 56668428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).