3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine

About 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine

3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine (PubChem CID 174696763) has the molecular formula C31H33Cl2N2O6S- and a molecular weight of 632.59 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine.

Molecular Properties

Compound Name	3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine
PubChem CID	174696763
Molecular Formula	C31H33Cl2N2O6S-
Molecular Weight	632.59 g/mol
Exact Mass	631.14
IUPAC Name	3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine
SMILES	CCC(CN(c1ccc(OC)cc1)S(=O)[O-])N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChI	InChI=1S/C31H34Cl2N2O6S/c1-4-24(19-34(42(39)40)25-12-14-26(41-3)15-13-25)35-29(20-8-10-22(32)11-9-20)27(21-6-5-7-23(33)16-21)17-31(2,30(35)38)18-28(36)37/h5-16,24,27,29H,4,17-19H2,1-3H3,(H,36,37)(H,39,40)/p-1
InChIKey	CFOXNFBHIOOTMV-UHFFFAOYSA-M
XLogP	6.62
TPSA	110.21 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.59
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine?

The IUPAC name of 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine (CID 174696763) is 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine.

What is the SMILES notation for 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine?

The canonical SMILES for 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine is CCC(CN(c1ccc(OC)cc1)S(=O)[O-])N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine?

The InChIKey is CFOXNFBHIOOTMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34Cl2N2O6S/c1-4-24(19-34(42(39)40)25-12-14-26(41-3)15-13-25)35-29(20-8-10-22(32)11-9-20)27(21-6-5-7-23(33)16-21)17-31(2,30(35)38)18-28(36)37/h5-16,24,27,29H,4,17-19H2,1-3H3,(H,36,37)(H,39,40)/p-1.

What are the key properties of 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine?

3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine has a molecular weight of 632.59 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-methoxy-N-sulfinatoanilino)butan-2-yl]-3-methyl-2-oxopiperidine is sourced from PubChem (CID 174696763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).