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

C19H28F2N2O3S — CID 130310085

IUPACN-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2cccc(F)c2F)CC1
InChIInChI=1S/C19H28F2N2O3S/c1-27(24,25)23-17-6-3-11-22-18(17)12-26-14-9-7-13(8-10-14)15-4-2-5-16(20)19(15)21/h2,4-5,13-14,17-18,22-23H,3,6-12H2,1H3/t13?,14?,17-,18-/m0/s1
InChIKeyAHHVMXBZXYMRMU-GNNGFNCTSA-N
MW402.51 g/mol
LogP2.68
Rot. Bonds6

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

N-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310085) has the molecular formula C19H28F2N2O3S and a molecular weight of 402.51 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310085
Molecular FormulaC19H28F2N2O3S
Molecular Weight402.51 g/mol
Exact Mass402.18
IUPAC NameN-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2cccc(F)c2F)CC1
InChIInChI=1S/C19H28F2N2O3S/c1-27(24,25)23-17-6-3-11-22-18(17)12-26-14-9-7-13(8-10-14)15-4-2-5-16(20)19(15)21/h2,4-5,13-14,17-18,22-23H,3,6-12H2,1H3/t13?,14?,17-,18-/m0/s1
InChIKeyAHHVMXBZXYMRMU-GNNGFNCTSA-N
XLogP2.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310085) is N-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN[C@H]1COC1CCC(c2cccc(F)c2F)CC1.
What is the InChIKey of N-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is AHHVMXBZXYMRMU-GNNGFNCTSA-N. The full InChI is InChI=1S/C19H28F2N2O3S/c1-27(24,25)23-17-6-3-11-22-18(17)12-26-14-9-7-13(8-10-14)15-4-2-5-16(20)19(15)21/h2,4-5,13-14,17-18,22-23H,3,6-12H2,1H3/t13?,14?,17-,18-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 402.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).