4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine

C28H29N2O7S- — CID 70034535

IUPAC4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine
SMILESCOc1ccc(-c2ccc(N(C(C(=O)O)C3CCN(C(=O)OCc4ccccc4)CC3)S(=O)[O-])cc2)cc1
InChIInChI=1S/C28H30N2O7S/c1-36-25-13-9-22(10-14-25)21-7-11-24(12-8-21)30(38(34)35)26(27(31)32)23-15-17-29(18-16-23)28(33)37-19-20-5-3-2-4-6-20/h2-14,23,26H,15-19H2,1H3,(H,31,32)(H,34,35)/p-1
InChIKeyYHCWRKMLLGXYHL-UHFFFAOYSA-M
MW537.61 g/mol
LogP4.46
Rot. Bonds9

About 4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine

4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine (PubChem CID 70034535) has the molecular formula C28H29N2O7S- and a molecular weight of 537.61 g/mol. Its IUPAC name is 4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine.

Molecular Properties

Compound Name4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine
PubChem CID70034535
Molecular FormulaC28H29N2O7S-
Molecular Weight537.61 g/mol
Exact Mass537.17
IUPAC Name4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine
SMILESCOc1ccc(-c2ccc(N(C(C(=O)O)C3CCN(C(=O)OCc4ccccc4)CC3)S(=O)[O-])cc2)cc1
InChIInChI=1S/C28H30N2O7S/c1-36-25-13-9-22(10-14-25)21-7-11-24(12-8-21)30(38(34)35)26(27(31)32)23-15-17-29(18-16-23)28(33)37-19-20-5-3-2-4-6-20/h2-14,23,26H,15-19H2,1H3,(H,31,32)(H,34,35)/p-1
InChIKeyYHCWRKMLLGXYHL-UHFFFAOYSA-M
XLogP4.46
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxycarbonylpiperidine-4-sulfinate
CID 68893501
CID 90350135
CID 90350135
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 3-(4-methoxyphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 101123268

Frequently Asked Questions

What is the IUPAC name of 4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine?
The IUPAC name of 4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine (CID 70034535) is 4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine.
What is the SMILES notation for 4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine?
The canonical SMILES for 4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine is COc1ccc(-c2ccc(N(C(C(=O)O)C3CCN(C(=O)OCc4ccccc4)CC3)S(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine?
The InChIKey is YHCWRKMLLGXYHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30N2O7S/c1-36-25-13-9-22(10-14-25)21-7-11-24(12-8-21)30(38(34)35)26(27(31)32)23-15-17-29(18-16-23)28(33)37-19-20-5-3-2-4-6-20/h2-14,23,26H,15-19H2,1H3,(H,31,32)(H,34,35)/p-1.
What are the key properties of 4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine?
4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine has a molecular weight of 537.61 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carboxy-[4-(4-methoxyphenyl)-N-sulfinatoanilino]methyl]-1-phenylmethoxycarbonylpiperidine is sourced from PubChem (CID 70034535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).