(3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C30H34N2O3S — CID 126344002

IUPAC(3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(C34CCC(CC3)CC4)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H34N2O3S/c1-22-7-13-27(14-8-22)36(34,35)32-28(24-5-3-2-4-6-24)21-29(33)31-26-11-9-25(10-12-26)30-18-15-23(16-19-30)17-20-30/h2-14,23,28,32H,15-21H2,1H3,(H,31,33)/t23?,28-,30?/m0/s1
InChIKeyYDYOFHPBNNQPCC-IGIYDSRNSA-N
MW502.68 g/mol
LogP6.27
Rot. Bonds8

About (3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126344002) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is (3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID126344002
Molecular FormulaC30H34N2O3S
Molecular Weight502.68 g/mol
Exact Mass502.23
IUPAC Name(3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(C34CCC(CC3)CC4)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H34N2O3S/c1-22-7-13-27(14-8-22)36(34,35)32-28(24-5-3-2-4-6-24)21-29(33)31-26-11-9-25(10-12-26)30-18-15-23(16-19-30)17-20-30/h2-14,23,28,32H,15-21H2,1H3,(H,31,33)/t23?,28-,30?/m0/s1
InChIKeyYDYOFHPBNNQPCC-IGIYDSRNSA-N
XLogP6.27
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126010101
3-[(4-bromophenyl)sulfonylamino]-N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 50740454
(3R)-N-(4-methyl-2-oxochromen-7-yl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126341390
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 50740235
(2R)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126338622
(3R)-3-acetamido-3-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 8752777
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
(3S)-3-[(4-acetamidophenyl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 2459105
3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 50740445
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 126344002) is (3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(C34CCC(CC3)CC4)cc2)c2ccccc2)cc1.
What is the InChIKey of (3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is YDYOFHPBNNQPCC-IGIYDSRNSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-22-7-13-27(14-8-22)36(34,35)32-28(24-5-3-2-4-6-24)21-29(33)31-26-11-9-25(10-12-26)30-18-15-23(16-19-30)17-20-30/h2-14,23,28,32H,15-21H2,1H3,(H,31,33)/t23?,28-,30?/m0/s1.
What are the key properties of (3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 502.68 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126344002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).