6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one

C20H30ClNO3S — CID 154082265

IUPAC6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one
SMILESCC1CCC(c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)C)C(C)C)C1=O
InChIInChI=1S/C20H30ClNO3S/c1-13(2)19(12-26(24,25)14(3)4)22-18(11-6-15(5)20(22)23)16-7-9-17(21)10-8-16/h7-10,13-15,18-19H,6,11-12H2,1-5H3/t15?,18?,19-/m1/s1
InChIKeyLFAWQQSGKNMOEB-XUJQIHCRSA-N
MW399.98 g/mol
LogP4.49
Rot. Bonds6

About 6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one

6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one (PubChem CID 154082265) has the molecular formula C20H30ClNO3S and a molecular weight of 399.98 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one
PubChem CID154082265
Molecular FormulaC20H30ClNO3S
Molecular Weight399.98 g/mol
Exact Mass399.16
IUPAC Name6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one
SMILESCC1CCC(c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)C)C(C)C)C1=O
InChIInChI=1S/C20H30ClNO3S/c1-13(2)19(12-26(24,25)14(3)4)22-18(11-6-15(5)20(22)23)16-7-9-17(21)10-8-16/h7-10,13-15,18-19H,6,11-12H2,1-5H3/t15?,18?,19-/m1/s1
InChIKeyLFAWQQSGKNMOEB-XUJQIHCRSA-N
XLogP4.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.98
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one?
The IUPAC name of 6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one (CID 154082265) is 6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one is CC1CCC(c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)C)C(C)C)C1=O.
What is the InChIKey of 6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one?
The InChIKey is LFAWQQSGKNMOEB-XUJQIHCRSA-N. The full InChI is InChI=1S/C20H30ClNO3S/c1-13(2)19(12-26(24,25)14(3)4)22-18(11-6-15(5)20(22)23)16-7-9-17(21)10-8-16/h7-10,13-15,18-19H,6,11-12H2,1-5H3/t15?,18?,19-/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one?
6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one has a molecular weight of 399.98 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one is sourced from PubChem (CID 154082265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).