2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

C21H29N3O3S — CID 23328053

IUPAC2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCN(CC(=O)N/N=C1/C[C@@H]2CC[C@]1(C)C2(C)C)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H29N3O3S/c1-20(2)17-10-12-21(20,3)18(14-17)22-23-19(25)15-24(4)28(26,27)13-11-16-8-6-5-7-9-16/h5-9,11,13,17H,10,12,14-15H2,1-4H3,(H,23,25)/b13-11+,22-18-/t17-,21-/m0/s1
InChIKeyQMKUKDOHGSFDMH-KKLFBUDWSA-N
MW403.55 g/mol
LogP3.24
Rot. Bonds6

About 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (PubChem CID 23328053) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.

Molecular Properties

Compound Name2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
PubChem CID23328053
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCN(CC(=O)N/N=C1/C[C@@H]2CC[C@]1(C)C2(C)C)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H29N3O3S/c1-20(2)17-10-12-21(20,3)18(14-17)22-23-19(25)15-24(4)28(26,27)13-11-16-8-6-5-7-9-16/h5-9,11,13,17H,10,12,14-15H2,1-4H3,(H,23,25)/b13-11+,22-18-/t17-,21-/m0/s1
InChIKeyQMKUKDOHGSFDMH-KKLFBUDWSA-N
XLogP3.24
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.24
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 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The IUPAC name of 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (CID 23328053) is 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.
What is the SMILES notation for 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The canonical SMILES for 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is CN(CC(=O)N/N=C1/C[C@@H]2CC[C@]1(C)C2(C)C)S(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The InChIKey is QMKUKDOHGSFDMH-KKLFBUDWSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-20(2)17-10-12-21(20,3)18(14-17)22-23-19(25)15-24(4)28(26,27)13-11-16-8-6-5-7-9-16/h5-9,11,13,17H,10,12,14-15H2,1-4H3,(H,23,25)/b13-11+,22-18-/t17-,21-/m0/s1.
What are the key properties of 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide has a molecular weight of 403.55 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is sourced from PubChem (CID 23328053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).