N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

C23H33FN2O4S — CID 130310089

IUPACN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H33FN2O4S/c1-31(28,29)25-21-6-3-13-26(23(27)17-7-8-17)22(21)15-30-20-11-9-16(10-12-20)18-4-2-5-19(24)14-18/h2,4-5,14,16-17,20-22,25H,3,6-13,15H2,1H3/t16?,20?,21-,22-/m0/s1
InChIKeyBSZKBFQXXVTZBO-AUSJZFAISA-N
MW452.59 g/mol
LogP3.19
Rot. Bonds7

About N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310089) has the molecular formula C23H33FN2O4S and a molecular weight of 452.59 g/mol. Its IUPAC name is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310089
Molecular FormulaC23H33FN2O4S
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H33FN2O4S/c1-31(28,29)25-21-6-3-13-26(23(27)17-7-8-17)22(21)15-30-20-11-9-16(10-12-20)18-4-2-5-19(24)14-18/h2,4-5,14,16-17,20-22,25H,3,6-13,15H2,1H3/t16?,20?,21-,22-/m0/s1
InChIKeyBSZKBFQXXVTZBO-AUSJZFAISA-N
XLogP3.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310089) is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is BSZKBFQXXVTZBO-AUSJZFAISA-N. The full InChI is InChI=1S/C23H33FN2O4S/c1-31(28,29)25-21-6-3-13-26(23(27)17-7-8-17)22(21)15-30-20-11-9-16(10-12-20)18-4-2-5-19(24)14-18/h2,4-5,14,16-17,20-22,25H,3,6-13,15H2,1H3/t16?,20?,21-,22-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 452.59 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).