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

C22H36N2O4S — CID 167278743

IUPACN-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide
SMILESCCOc1ccccc1C1CCC(OC[C@@H]2NCCCC[C@@H]2NS(C)(=O)=O)CC1
InChIInChI=1S/C22H36N2O4S/c1-3-27-22-10-5-4-8-19(22)17-11-13-18(14-12-17)28-16-21-20(24-29(2,25)26)9-6-7-15-23-21/h4-5,8,10,17-18,20-21,23-24H,3,6-7,9,11-16H2,1-2H3/t17?,18?,20-,21-/m0/s1
InChIKeyRSDNQDZFJHDEIS-RQWVFBBXSA-N
MW424.61 g/mol
LogP3.19
Rot. Bonds8

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

N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide (PubChem CID 167278743) has the molecular formula C22H36N2O4S and a molecular weight of 424.61 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide
PubChem CID167278743
Molecular FormulaC22H36N2O4S
Molecular Weight424.61 g/mol
Exact Mass424.24
IUPAC NameN-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide
SMILESCCOc1ccccc1C1CCC(OC[C@@H]2NCCCC[C@@H]2NS(C)(=O)=O)CC1
InChIInChI=1S/C22H36N2O4S/c1-3-27-22-10-5-4-8-19(22)17-11-13-18(14-12-17)28-16-21-20(24-29(2,25)26)9-6-7-15-23-21/h4-5,8,10,17-18,20-21,23-24H,3,6-7,9,11-16H2,1-2H3/t17?,18?,20-,21-/m0/s1
InChIKeyRSDNQDZFJHDEIS-RQWVFBBXSA-N
XLogP3.19
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide with MolForge

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Related Compounds

N-[(2R,3S)-2-[[4-(2-propan-2-yloxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 156747246
N-[(2R,3S)-2-[[4-[2-[(2S)-butan-2-yl]oxyphenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 167117772
N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide
CID 167117529
N-[(2R,3S)-2-[(3-phenylcyclopentyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310375
N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155054694
N-[(2R,3S)-2-[[4-(2-ethoxy-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-3-yl]cyclopropanesulfonamide
CID 167117556
N-[(2R,3S)-2-[(4-methylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310192
N-[(2R,3S)-2-[[4-(2-ethoxy-4-methyl-3-pyridinyl)cyclohexyl]oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 167117579
N',N'-dimethyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxamide
CID 166100538
2-[2-[4-[(3-hydroxypiperidin-2-yl)methoxy]cyclohexyl]phenoxy]acetic acid
CID 170605373
2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid
CID 164579972
(2R)-2-[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoic acid
CID 156687869

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide (CID 167278743) is N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide is CCOc1ccccc1C1CCC(OC[C@@H]2NCCCC[C@@H]2NS(C)(=O)=O)CC1.
What is the InChIKey of N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide?
The InChIKey is RSDNQDZFJHDEIS-RQWVFBBXSA-N. The full InChI is InChI=1S/C22H36N2O4S/c1-3-27-22-10-5-4-8-19(22)17-11-13-18(14-12-17)28-16-21-20(24-29(2,25)26)9-6-7-15-23-21/h4-5,8,10,17-18,20-21,23-24H,3,6-7,9,11-16H2,1-2H3/t17?,18?,20-,21-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide?
N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide has a molecular weight of 424.61 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide is sourced from PubChem (CID 167278743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).