methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C15H21N3O5S — CID 52522731

IUPACmethyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H]1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C15H21N3O5S/c1-17(2)24(21,22)12-7-4-6-11(10-12)16-14(19)13-8-5-9-18(13)15(20)23-3/h4,6-7,10,13H,5,8-9H2,1-3H3,(H,16,19)/t13-/m0/s1
InChIKeyGEMGSPCHHPECJS-ZDUSSCGKSA-N
MW355.42 g/mol
LogP1.11
Rot. Bonds4

About methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 52522731) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID52522731
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Namemethyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H]1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C15H21N3O5S/c1-17(2)24(21,22)12-7-4-6-11(10-12)16-14(19)13-8-5-9-18(13)15(20)23-3/h4,6-7,10,13H,5,8-9H2,1-3H3,(H,16,19)/t13-/m0/s1
InChIKeyGEMGSPCHHPECJS-ZDUSSCGKSA-N
XLogP1.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-acetyl-N-[3-(dimethylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 9208005
methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 95322819
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 55883697
(2S)-N-[3-(dimethylsulfamoyl)phenyl]oxolane-2-carboxamide
CID 8961578
2-(cyclopropylmethylamino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide;hydrochloride
CID 119672943
trans-(1S,2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 9093768
phenyl (2S)-2-[(3-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 774408
phenyl 2-[(3-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127519
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
2-cyclopentylsulfanyl-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 8763703
methyl 2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754583
1-(2-methylpropanoyl)-N-(3-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 55883513

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 52522731) is methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)N1CCC[C@H]1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GEMGSPCHHPECJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-17(2)24(21,22)12-7-4-6-11(10-12)16-14(19)13-8-5-9-18(13)15(20)23-3/h4,6-7,10,13H,5,8-9H2,1-3H3,(H,16,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52522731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).