1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine

C35H37N4O5S- — CID 66756051

IUPAC1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine
SMILESCc1ccc(N(Cc2ccc(NC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)S(=O)[O-])cc1
InChIInChI=1S/C35H38N4O5S/c1-26-11-17-30(18-12-26)39(45(42)43)25-27-13-15-29(16-14-27)36-34(40)21-24-38-22-19-31(20-23-38)44-35(41)37-33-10-6-5-9-32(33)28-7-3-2-4-8-28/h2-18,31H,19-25H2,1H3,(H,36,40)(H,37,41)(H,42,43)/p-1
InChIKeyDDCKZZFXRDRIQI-UHFFFAOYSA-M
MW625.77 g/mol
LogP6.50
Rot. Bonds11

About 1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine

1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine (PubChem CID 66756051) has the molecular formula C35H37N4O5S- and a molecular weight of 625.77 g/mol. Its IUPAC name is 1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine.

Molecular Properties

Compound Name1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine
PubChem CID66756051
Molecular FormulaC35H37N4O5S-
Molecular Weight625.77 g/mol
Exact Mass625.25
IUPAC Name1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine
SMILESCc1ccc(N(Cc2ccc(NC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)S(=O)[O-])cc1
InChIInChI=1S/C35H38N4O5S/c1-26-11-17-30(18-12-26)39(45(42)43)25-27-13-15-29(16-14-27)36-34(40)21-24-38-22-19-31(20-23-38)44-35(41)37-33-10-6-5-9-32(33)28-7-3-2-4-8-28/h2-18,31H,19-25H2,1H3,(H,36,40)(H,37,41)(H,42,43)/p-1
InChIKeyDDCKZZFXRDRIQI-UHFFFAOYSA-M
XLogP6.50
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-oxo-3-[4-[(sulfonylamino)methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87136699
8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline
CID 66756233
[1-[3-(4-ethyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 126602539
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
[1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984594
[1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11250610
[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 145281920
methyl 2-[4-[[2-oxo-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]amino]phenyl]acetate
CID 66781823
[1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11433912
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[1-[2-[3-[4-[[carbamoyl(methyl)amino]methyl]phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66755710
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine?
The IUPAC name of 1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine (CID 66756051) is 1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine.
What is the SMILES notation for 1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine?
The canonical SMILES for 1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine is Cc1ccc(N(Cc2ccc(NC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)S(=O)[O-])cc1.
What is the InChIKey of 1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine?
The InChIKey is DDCKZZFXRDRIQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H38N4O5S/c1-26-11-17-30(18-12-26)39(45(42)43)25-27-13-15-29(16-14-27)36-34(40)21-24-38-22-19-31(20-23-38)44-35(41)37-33-10-6-5-9-32(33)28-7-3-2-4-8-28/h2-18,31H,19-25H2,1H3,(H,36,40)(H,37,41)(H,42,43)/p-1.
What are the key properties of 1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine?
1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine has a molecular weight of 625.77 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine is sourced from PubChem (CID 66756051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).