7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one

C29H40ClNO4S — CID 58143960

IUPAC7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one
SMILESCc1cc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc1N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H40ClNO4S/c1-22-20-23(21-26(32)8-6-5-7-19-36(34,35)28(2,3)4)9-14-27(22)31-17-15-29(33,16-18-31)24-10-12-25(30)13-11-24/h9-14,20,33H,5-8,15-19,21H2,1-4H3
InChIKeyXDGVMNRNCOHPNV-UHFFFAOYSA-N
MW534.16 g/mol
LogP6.02
Rot. Bonds10

About 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one

7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one (PubChem CID 58143960) has the molecular formula C29H40ClNO4S and a molecular weight of 534.16 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one
PubChem CID58143960
Molecular FormulaC29H40ClNO4S
Molecular Weight534.16 g/mol
Exact Mass533.24
IUPAC Name7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one
SMILESCc1cc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc1N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H40ClNO4S/c1-22-20-23(21-26(32)8-6-5-7-19-36(34,35)28(2,3)4)9-14-27(22)31-17-15-29(33,16-18-31)24-10-12-25(30)13-11-24/h9-14,20,33H,5-8,15-19,21H2,1-4H3
InChIKeyXDGVMNRNCOHPNV-UHFFFAOYSA-N
XLogP6.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.16
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one (CID 58143960) is 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one is Cc1cc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc1N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one?
The InChIKey is XDGVMNRNCOHPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClNO4S/c1-22-20-23(21-26(32)8-6-5-7-19-36(34,35)28(2,3)4)9-14-27(22)31-17-15-29(33,16-18-31)24-10-12-25(30)13-11-24/h9-14,20,33H,5-8,15-19,21H2,1-4H3.
What are the key properties of 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one?
7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one has a molecular weight of 534.16 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methylphenyl]heptan-2-one is sourced from PubChem (CID 58143960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).