N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide

C28H32N4O3S — CID 38029318

IUPACN-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
SMILESCC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C28H32N4O3S/c1-19(2)27-13-24(14-28(33)31-17-23-6-4-21(15-29)5-7-23)20(3)12-25(27)18-32-36(34,35)26-10-8-22(16-30)9-11-26/h4-12,19,24-25,27,32H,13-14,17-18H2,1-3H3,(H,31,33)/t24-,25-,27-/m0/s1
InChIKeyPPMYCUXILXLLNS-KLJDGLGGSA-N
MW504.66 g/mol
LogP4.27
Rot. Bonds9

About N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide

N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (PubChem CID 38029318) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
PubChem CID38029318
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
SMILESCC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C28H32N4O3S/c1-19(2)27-13-24(14-28(33)31-17-23-6-4-21(15-29)5-7-23)20(3)12-25(27)18-32-36(34,35)26-10-8-22(16-30)9-11-26/h4-12,19,24-25,27,32H,13-14,17-18H2,1-3H3,(H,31,33)/t24-,25-,27-/m0/s1
InChIKeyPPMYCUXILXLLNS-KLJDGLGGSA-N
XLogP4.27
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (CID 38029318) is N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide is CC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The InChIKey is PPMYCUXILXLLNS-KLJDGLGGSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-19(2)27-13-24(14-28(33)31-17-23-6-4-21(15-29)5-7-23)20(3)12-25(27)18-32-36(34,35)26-10-8-22(16-30)9-11-26/h4-12,19,24-25,27,32H,13-14,17-18H2,1-3H3,(H,31,33)/t24-,25-,27-/m0/s1.
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide has a molecular weight of 504.66 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-[(1S,4S,5S)-4-[[(4-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 38029318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).