(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid

C19H18N2O5S — CID 119365578

IUPAC(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(Sc2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O5S/c1-12-4-7-14(8-5-12)27-17-9-6-13(11-16(17)21(25)26)18(22)20-10-2-3-15(20)19(23)24/h4-9,11,15H,2-3,10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyDJBHKOIHLKMEDJ-HNNXBMFYSA-N
MW386.43 g/mol
LogP3.74
Rot. Bonds5

About (2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365578) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365578
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(Sc2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O5S/c1-12-4-7-14(8-5-12)27-17-9-6-13(11-16(17)21(25)26)18(22)20-10-2-3-15(20)19(23)24/h4-9,11,15H,2-3,10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyDJBHKOIHLKMEDJ-HNNXBMFYSA-N
XLogP3.74
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119366249
1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119357035
(2R)-1-(4-tert-butyl-3-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119372210
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 4564069
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide
CID 26462515
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065012
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065031
1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid
CID 122035703
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid (CID 119365578) is (2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(Sc2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DJBHKOIHLKMEDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-12-4-7-14(8-5-12)27-17-9-6-13(11-16(17)21(25)26)18(22)20-10-2-3-15(20)19(23)24/h4-9,11,15H,2-3,10H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).