1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole

C27H33Cl2N3O3S — CID 11656867

IUPAC1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole
SMILESCS(=O)(=O)c1ccc2c(c1)ncn2C1CCN(CC[C@@H](c2cc(Cl)cc(Cl)c2)C2CCOCC2)CC1
InChIInChI=1S/C27H33Cl2N3O3S/c1-36(33,34)24-2-3-27-26(17-24)30-18-32(27)23-4-9-31(10-5-23)11-6-25(19-7-12-35-13-8-19)20-14-21(28)16-22(29)15-20/h2-3,14-19,23,25H,4-13H2,1H3/t25-/m1/s1
InChIKeyBZSKCEBUJYXUBR-RUZDIDTESA-N
MW550.55 g/mol
LogP5.98
Rot. Bonds7

About 1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole

1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole (PubChem CID 11656867) has the molecular formula C27H33Cl2N3O3S and a molecular weight of 550.55 g/mol. Its IUPAC name is 1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole
PubChem CID11656867
Molecular FormulaC27H33Cl2N3O3S
Molecular Weight550.55 g/mol
Exact Mass549.16
IUPAC Name1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole
SMILESCS(=O)(=O)c1ccc2c(c1)ncn2C1CCN(CC[C@@H](c2cc(Cl)cc(Cl)c2)C2CCOCC2)CC1
InChIInChI=1S/C27H33Cl2N3O3S/c1-36(33,34)24-2-3-27-26(17-24)30-18-32(27)23-4-9-31(10-5-23)11-6-25(19-7-12-35-13-8-19)20-14-21(28)16-22(29)15-20/h2-3,14-19,23,25H,4-13H2,1H3/t25-/m1/s1
InChIKeyBZSKCEBUJYXUBR-RUZDIDTESA-N
XLogP5.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole?
The IUPAC name of 1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole (CID 11656867) is 1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole.
What is the SMILES notation for 1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole?
The canonical SMILES for 1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole is CS(=O)(=O)c1ccc2c(c1)ncn2C1CCN(CC[C@@H](c2cc(Cl)cc(Cl)c2)C2CCOCC2)CC1.
What is the InChIKey of 1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole?
The InChIKey is BZSKCEBUJYXUBR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33Cl2N3O3S/c1-36(33,34)24-2-3-27-26(17-24)30-18-32(27)23-4-9-31(10-5-23)11-6-25(19-7-12-35-13-8-19)20-14-21(28)16-22(29)15-20/h2-3,14-19,23,25H,4-13H2,1H3/t25-/m1/s1.
What are the key properties of 1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole?
1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole has a molecular weight of 550.55 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-3-(3,5-dichlorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-5-methylsulfonylbenzimidazole is sourced from PubChem (CID 11656867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).