phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C18H19NO4S — CID 2999698

IUPACphenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C18H19NO4S/c1-14-9-11-16(12-10-14)24(21,22)19-13-5-8-17(19)18(20)23-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3
InChIKeyMDVWINCYNQZXQI-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.75
Rot. Bonds4

About phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2999698) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namephenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2999698
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namephenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C18H19NO4S/c1-14-9-11-16(12-10-14)24(21,22)19-13-5-8-17(19)18(20)23-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3
InChIKeyMDVWINCYNQZXQI-UHFFFAOYSA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-1-Phenylmethanesulfonyl-pyrrolidine-2-carboxylic acid 3-(4-methoxy-phenyl)-propyl ester
CID 44280852
Phenyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2572948
Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(4-methoxy-phenyl)-propyl ester
CID 44280845
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-methoxy-phenyl)-propyl ester
CID 44281046
phenyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384062
(7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2482737
phenyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2532788
phenyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
CID 53384089
Methyl 4-(2-fluorophenoxy)-1-((2-(trifluoromethyl)phenyl)sulfonyl)pyrrolidine-2-carboxylate
CID 76149071
t-butyl N-benzyl-(s)-N-[p-(2-fluoroethoxy)phenyl-sulfonyl]-2-amino-4-fluoropent-4-enoate
CID 89136108
(S)-1-[(4'-methoxy-4-biphenylyl)sulfonyl]-2-pyrrolidinecarboxylic acid
CID 51715422

Frequently Asked Questions

What is the IUPAC name of phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 2999698) is phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is MDVWINCYNQZXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-14-9-11-16(12-10-14)24(21,22)19-13-5-8-17(19)18(20)23-15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3.
What are the key properties of phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2999698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).