1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid

C20H22N2O4S — CID 122035703

IUPAC1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(Sc2ccc(CN3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O4S/c1-14-2-5-17(6-3-14)27-19-7-4-15(12-18(19)22(25)26)13-21-10-8-16(9-11-21)20(23)24/h2-7,12,16H,8-11,13H2,1H3,(H,23,24)
InChIKeyMNYFRTUXQWTJJO-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.35
Rot. Bonds6

About 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid

1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 122035703) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid
PubChem CID122035703
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(Sc2ccc(CN3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O4S/c1-14-2-5-17(6-3-14)27-19-7-4-15(12-18(19)22(25)26)13-21-10-8-16(9-11-21)20(23)24/h2-7,12,16H,8-11,13H2,1H3,(H,23,24)
InChIKeyMNYFRTUXQWTJJO-UHFFFAOYSA-N
XLogP4.35
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.35
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

1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365578
1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035787
N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide
CID 42709174
ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate
CID 6456240
1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide
CID 26462515
1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid
CID 59451769
N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide
CID 42709176
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea
CID 42709187

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid (CID 122035703) is 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid is Cc1ccc(Sc2ccc(CN3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is MNYFRTUXQWTJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14-2-5-17(6-3-14)27-19-7-4-15(12-18(19)22(25)26)13-21-10-8-16(9-11-21)20(23)24/h2-7,12,16H,8-11,13H2,1H3,(H,23,24).
What are the key properties of 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122035703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).