3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide

C20H28N2O3S — CID 9371083

IUPAC3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N/N=C2/C[C@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C20H28N2O3S/c1-14-5-7-16(8-6-14)26(24,25)12-10-18(23)22-21-17-13-15-9-11-20(17,4)19(15,2)3/h5-8,15H,9-13H2,1-4H3,(H,22,23)/b21-17-/t15-,20+/m1/s1
InChIKeyLYNCKFPUDZRDSE-YQAXFJDBSA-N
MW376.52 g/mol
LogP3.48
Rot. Bonds5

About 3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide

3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide (PubChem CID 9371083) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
PubChem CID9371083
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N/N=C2/C[C@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C20H28N2O3S/c1-14-5-7-16(8-6-14)26(24,25)12-10-18(23)22-21-17-13-15-9-11-20(17,4)19(15,2)3/h5-8,15H,9-13H2,1-4H3,(H,22,23)/b21-17-/t15-,20+/m1/s1
InChIKeyLYNCKFPUDZRDSE-YQAXFJDBSA-N
XLogP3.48
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide (CID 9371083) is 3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide is Cc1ccc(S(=O)(=O)CCC(=O)N/N=C2/C[C@H]3CC[C@]2(C)C3(C)C)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
The InChIKey is LYNCKFPUDZRDSE-YQAXFJDBSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-14-5-7-16(8-6-14)26(24,25)12-10-18(23)22-21-17-13-15-9-11-20(17,4)19(15,2)3/h5-8,15H,9-13H2,1-4H3,(H,22,23)/b21-17-/t15-,20+/m1/s1.
What are the key properties of 3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide has a molecular weight of 376.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide is sourced from PubChem (CID 9371083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).