(2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

C29H31IN2O3S — CID 126338622

IUPAC(2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
SMILESO=C(Nc1ccc(C23CCC(CC2)CC3)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C29H31IN2O3S/c30-24-8-12-26(13-9-24)36(34,35)32-27(20-22-4-2-1-3-5-22)28(33)31-25-10-6-23(7-11-25)29-17-14-21(15-18-29)16-19-29/h1-13,21,27,32H,14-20H2,(H,31,33)/t21?,27-,29?/m1/s1
InChIKeyFTFVKADEVSQUPZ-PWKJKTQUSA-N
MW614.55 g/mol
LogP6.04
Rot. Bonds8

About (2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126338622) has the molecular formula C29H31IN2O3S and a molecular weight of 614.55 g/mol. Its IUPAC name is (2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID126338622
Molecular FormulaC29H31IN2O3S
Molecular Weight614.55 g/mol
Exact Mass614.11
IUPAC Name(2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
SMILESO=C(Nc1ccc(C23CCC(CC2)CC3)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C29H31IN2O3S/c30-24-8-12-26(13-9-24)36(34,35)32-27(20-22-4-2-1-3-5-22)28(33)31-25-10-6-23(7-11-25)29-17-14-21(15-18-29)16-19-29/h1-13,21,27,32H,14-20H2,(H,31,33)/t21?,27-,29?/m1/s1
InChIKeyFTFVKADEVSQUPZ-PWKJKTQUSA-N
XLogP6.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-iodophenyl)thiourea
CID 139248541
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
(2R)-2-[(4-iodophenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 126338611
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 41374475
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
(3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126344002

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide (CID 126338622) is (2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is O=C(Nc1ccc(C23CCC(CC2)CC3)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of (2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is FTFVKADEVSQUPZ-PWKJKTQUSA-N. The full InChI is InChI=1S/C29H31IN2O3S/c30-24-8-12-26(13-9-24)36(34,35)32-27(20-22-4-2-1-3-5-22)28(33)31-25-10-6-23(7-11-25)29-17-14-21(15-18-29)16-19-29/h1-13,21,27,32H,14-20H2,(H,31,33)/t21?,27-,29?/m1/s1.
What are the key properties of (2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide?
(2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 614.55 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126338622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).