N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide

C23H34N2O5S — CID 167117569

IUPACN-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESCc1cccc(OCC=O)c1C1CCC(OC[C@@H]2NCC[C@@H]2NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C23H34N2O5S/c1-16-3-2-4-22(29-14-13-26)23(16)17-5-7-18(8-6-17)30-15-21-20(11-12-24-21)25-31(27,28)19-9-10-19/h2-4,13,17-21,24-25H,5-12,14-15H2,1H3/t17?,18?,20-,21-/m0/s1
InChIKeyLSGURDOKHXQJSE-RQWVFBBXSA-N
MW450.60 g/mol
LogP2.43
Rot. Bonds10

About N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide

N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide (PubChem CID 167117569) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide
PubChem CID167117569
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC NameN-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESCc1cccc(OCC=O)c1C1CCC(OC[C@@H]2NCC[C@@H]2NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C23H34N2O5S/c1-16-3-2-4-22(29-14-13-26)23(16)17-5-7-18(8-6-17)30-15-21-20(11-12-24-21)25-31(27,28)19-9-10-19/h2-4,13,17-21,24-25H,5-12,14-15H2,1H3/t17?,18?,20-,21-/m0/s1
InChIKeyLSGURDOKHXQJSE-RQWVFBBXSA-N
XLogP2.43
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
CID 163660274
N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-(2-methylphenoxy)acetamide
CID 72900778
N-[(14S,15R)-9,9-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
CID 156417766
N-[(2R,3S)-2-[[4-[3,5-difluoro-2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 156417790
N-[(2R,3S)-2-[[4-[3-fluoro-2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 156417821
N-(4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl)methanesulfonamide
CID 156417852
N-[(14S,15R)-4,6-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]methanesulfonamide
CID 156417853
N-(3-fluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl)methanesulfonamide
CID 156417857
N-[(14S,15R,18S)-19,19-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
CID 156417869
N-[(1R,14S,15R,18S)-19,19-difluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
CID 156417870
N-[(15R)-6-fluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]methanesulfonamide
CID 156417873
N-[(14S,15R)-6-fluoro-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2(7),3,5-trien-14-yl]methanesulfonamide
CID 156417874

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide?
The IUPAC name of N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide (CID 167117569) is N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide is Cc1cccc(OCC=O)c1C1CCC(OC[C@@H]2NCC[C@@H]2NS(=O)(=O)C2CC2)CC1.
What is the InChIKey of N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide?
The InChIKey is LSGURDOKHXQJSE-RQWVFBBXSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-16-3-2-4-22(29-14-13-26)23(16)17-5-7-18(8-6-17)30-15-21-20(11-12-24-21)25-31(27,28)19-9-10-19/h2-4,13,17-21,24-25H,5-12,14-15H2,1H3/t17?,18?,20-,21-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide?
N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide has a molecular weight of 450.60 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[4-[2-methyl-6-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]pyrrolidin-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 167117569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).