[4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone

C27H44N2O4S — CID 153420797

IUPAC[4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(C(=O)C3CCC(C4CCCC(CS(=O)(=O)C5CC5)C4)CC3)CC2)CCC1
InChIInChI=1S/C27H44N2O4S/c1-27(12-3-13-27)26(31)29-16-14-28(15-17-29)25(30)22-8-6-21(7-9-22)23-5-2-4-20(18-23)19-34(32,33)24-10-11-24/h20-24H,2-19H2,1H3
InChIKeyRZXUPJYVMGNKTE-UHFFFAOYSA-N
MW492.73 g/mol
LogP4.04
Rot. Bonds6

About [4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone

[4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone (PubChem CID 153420797) has the molecular formula C27H44N2O4S and a molecular weight of 492.73 g/mol. Its IUPAC name is [4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone
PubChem CID153420797
Molecular FormulaC27H44N2O4S
Molecular Weight492.73 g/mol
Exact Mass492.30
IUPAC Name[4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(C(=O)C3CCC(C4CCCC(CS(=O)(=O)C5CC5)C4)CC3)CC2)CCC1
InChIInChI=1S/C27H44N2O4S/c1-27(12-3-13-27)26(31)29-16-14-28(15-17-29)25(30)22-8-6-21(7-9-22)23-5-2-4-20(18-23)19-34(32,33)24-10-11-24/h20-24H,2-19H2,1H3
InChIKeyRZXUPJYVMGNKTE-UHFFFAOYSA-N
XLogP4.04
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.73
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone (CID 153420797) is [4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone is CC1(C(=O)N2CCN(C(=O)C3CCC(C4CCCC(CS(=O)(=O)C5CC5)C4)CC3)CC2)CCC1.
What is the InChIKey of [4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is RZXUPJYVMGNKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O4S/c1-27(12-3-13-27)26(31)29-16-14-28(15-17-29)25(30)22-8-6-21(7-9-22)23-5-2-4-20(18-23)19-34(32,33)24-10-11-24/h20-24H,2-19H2,1H3.
What are the key properties of [4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone?
[4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 492.73 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclopropylsulfonylmethyl)cyclohexyl]cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 153420797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).