methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C21H33N3O5S — CID 164762601

IUPACmethyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NS(=O)(=O)N(C)C)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H33N3O5S/c1-23(2)30(26,27)22-19-13-14-24(21(25)28-3)20(19)15-29-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-8,17-20,22H,9-15H2,1-3H3/t17?,18?,19-,20?/m0/s1
InChIKeyYIEOOCCOQLAJHI-LWCMGDNJSA-N
MW439.58 g/mol
LogP2.33
Rot. Bonds7

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

methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 164762601) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID164762601
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Namemethyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NS(=O)(=O)N(C)C)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H33N3O5S/c1-23(2)30(26,27)22-19-13-14-24(21(25)28-3)20(19)15-29-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-8,17-20,22H,9-15H2,1-3H3/t17?,18?,19-,20?/m0/s1
InChIKeyYIEOOCCOQLAJHI-LWCMGDNJSA-N
XLogP2.33
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155059705
methyl 3-(methylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 146653503
(2R)-1-acetyl-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine
CID 130336178
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 172784142
(2R,3S)-N-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxamide
CID 154681390
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 146620233
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
N-[(2S,3R)-1-(oxetane-3-carbonyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472007
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 154622444
N-[(2R,3S)-1-(2-hydroxypropanoyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472024

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 164762601) is methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](NS(=O)(=O)N(C)C)C1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is YIEOOCCOQLAJHI-LWCMGDNJSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-23(2)30(26,27)22-19-13-14-24(21(25)28-3)20(19)15-29-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-8,17-20,22H,9-15H2,1-3H3/t17?,18?,19-,20?/m0/s1.
What are the key properties of methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164762601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).