methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

C22H35N3O5S — CID 130310350

IUPACmethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H35N3O5S/c1-24(2)31(27,28)23-20-10-7-15-25(22(26)29-3)21(20)16-30-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,18-21,23H,7,10-16H2,1-3H3/t18?,19?,20-,21-/m0/s1
InChIKeyINDCLYIGPLPNIG-JSRAGOMMSA-N
MW453.61 g/mol
LogP2.72
Rot. Bonds7

About methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310350) has the molecular formula C22H35N3O5S and a molecular weight of 453.61 g/mol. Its IUPAC name is methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310350
Molecular FormulaC22H35N3O5S
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC Namemethyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H35N3O5S/c1-24(2)31(27,28)23-20-10-7-15-25(22(26)29-3)21(20)16-30-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,18-21,23H,7,10-16H2,1-3H3/t18?,19?,20-,21-/m0/s1
InChIKeyINDCLYIGPLPNIG-JSRAGOMMSA-N
XLogP2.72
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (CID 130310350) is methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](NS(=O)(=O)N(C)C)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is INDCLYIGPLPNIG-JSRAGOMMSA-N. The full InChI is InChI=1S/C22H35N3O5S/c1-24(2)31(27,28)23-20-10-7-15-25(22(26)29-3)21(20)16-30-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,18-21,23H,7,10-16H2,1-3H3/t18?,19?,20-,21-/m0/s1.
What are the key properties of methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 453.61 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).