4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine

C19H21N2O5S- — CID 70035038

IUPAC4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine
SMILESCOc1ccc(-c2ccc(N(S(=O)[O-])C3(C(=O)O)CCNCC3)cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-26-17-8-4-15(5-9-17)14-2-6-16(7-3-14)21(27(24)25)19(18(22)23)10-12-20-13-11-19/h2-9,20H,10-13H2,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyIBTHWJJTJZJKOG-UHFFFAOYSA-M
MW389.45 g/mol
LogP2.17
Rot. Bonds6

About 4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine

4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine (PubChem CID 70035038) has the molecular formula C19H21N2O5S- and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine.

Molecular Properties

Compound Name4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine
PubChem CID70035038
Molecular FormulaC19H21N2O5S-
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine
SMILESCOc1ccc(-c2ccc(N(S(=O)[O-])C3(C(=O)O)CCNCC3)cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-26-17-8-4-15(5-9-17)14-2-6-16(7-3-14)21(27(24)25)19(18(22)23)10-12-20-13-11-19/h2-9,20H,10-13H2,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyIBTHWJJTJZJKOG-UHFFFAOYSA-M
XLogP2.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidin-1-yl]methyl]-1,3-thiazole
CID 70034612
1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene
CID 91802821
4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid
CID 70081128
4-(2-methoxyethoxycarbonyl)-4-[4-(4-methoxyphenyl)-N-sulfinoanilino]piperidine-1-carboxylic acid
CID 70036609
1-methoxy-4-[methyl(sulfinato)amino]benzene
CID 57253510
4-[5-(4-methoxyphenyl)spiro[2.4]hept-5-en-6-yl]benzenesulfinic acid
CID 10831030
methyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]piperidine-4-carboxylate
CID 22907089
4-(2,5-dimethoxyphenyl)piperidine-4-carboxylic acid
CID 82091719
4-methoxy-N-(4-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 119671002
amino-(4-methoxyphenyl)carbamic acid
CID 66864834
2-[4-(4-methoxyphenyl)sulfanylpiperidin-4-yl]acetic acid
CID 140979065
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine?
The IUPAC name of 4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine (CID 70035038) is 4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine.
What is the SMILES notation for 4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine?
The canonical SMILES for 4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine is COc1ccc(-c2ccc(N(S(=O)[O-])C3(C(=O)O)CCNCC3)cc2)cc1.
What is the InChIKey of 4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine?
The InChIKey is IBTHWJJTJZJKOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22N2O5S/c1-26-17-8-4-15(5-9-17)14-2-6-16(7-3-14)21(27(24)25)19(18(22)23)10-12-20-13-11-19/h2-9,20H,10-13H2,1H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of 4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine?
4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine has a molecular weight of 389.45 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-4-[4-(4-methoxyphenyl)-N-sulfinatoanilino]piperidine is sourced from PubChem (CID 70035038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).