benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate

C19H24N2O4S2 — CID 124736213

IUPACbenzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate
SMILESCCc1ccc(CNS(=O)(=O)[C@@H]2CCN(C(=O)OCc3ccccc3)C2)s1
InChIInChI=1S/C19H24N2O4S2/c1-2-16-8-9-17(26-16)12-20-27(23,24)18-10-11-21(13-18)19(22)25-14-15-6-4-3-5-7-15/h3-9,18,20H,2,10-14H2,1H3/t18-/m1/s1
InChIKeyOVVKFYRMZLCNEC-GOSISDBHSA-N
MW408.55 g/mol
LogP3.14
Rot. Bonds7

About benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate

benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate (PubChem CID 124736213) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate
PubChem CID124736213
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC Namebenzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate
SMILESCCc1ccc(CNS(=O)(=O)[C@@H]2CCN(C(=O)OCc3ccccc3)C2)s1
InChIInChI=1S/C19H24N2O4S2/c1-2-16-8-9-17(26-16)12-20-27(23,24)18-10-11-21(13-18)19(22)25-14-15-6-4-3-5-7-15/h3-9,18,20H,2,10-14H2,1H3/t18-/m1/s1
InChIKeyOVVKFYRMZLCNEC-GOSISDBHSA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzylsulfamoyl)pyrrolidine-1-carboxylic acid
CID 69113749
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-fluorosulfonylpiperidine-1-carboxylate
CID 131423569
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
CID 98124423
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate (CID 124736213) is benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate is CCc1ccc(CNS(=O)(=O)[C@@H]2CCN(C(=O)OCc3ccccc3)C2)s1.
What is the InChIKey of benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OVVKFYRMZLCNEC-GOSISDBHSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-2-16-8-9-17(26-16)12-20-27(23,24)18-10-11-21(13-18)19(22)25-14-15-6-4-3-5-7-15/h3-9,18,20H,2,10-14H2,1H3/t18-/m1/s1.
What are the key properties of benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate?
benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate has a molecular weight of 408.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124736213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).