4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one

C16H30N2O3S — CID 146126567

IUPAC4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one
SMILESCC(C)N1C(=O)CN(S(=O)(=O)CC2CCCCC2)CC1(C)C
InChIInChI=1S/C16H30N2O3S/c1-13(2)18-15(19)10-17(12-16(18,3)4)22(20,21)11-14-8-6-5-7-9-14/h13-14H,5-12H2,1-4H3
InChIKeyNUYUDISPNMPBDV-UHFFFAOYSA-N
MW330.49 g/mol
LogP2.23
Rot. Bonds4

About 4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one

4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one (PubChem CID 146126567) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is 4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one
PubChem CID146126567
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one
SMILESCC(C)N1C(=O)CN(S(=O)(=O)CC2CCCCC2)CC1(C)C
InChIInChI=1S/C16H30N2O3S/c1-13(2)18-15(19)10-17(12-16(18,3)4)22(20,21)11-14-8-6-5-7-9-14/h13-14H,5-12H2,1-4H3
InChIKeyNUYUDISPNMPBDV-UHFFFAOYSA-N
XLogP2.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one (CID 146126567) is 4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one is CC(C)N1C(=O)CN(S(=O)(=O)CC2CCCCC2)CC1(C)C.
What is the InChIKey of 4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one?
The InChIKey is NUYUDISPNMPBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-13(2)18-15(19)10-17(12-16(18,3)4)22(20,21)11-14-8-6-5-7-9-14/h13-14H,5-12H2,1-4H3.
What are the key properties of 4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one?
4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one has a molecular weight of 330.49 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 146126567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).